2-fluoro-5-(trifluoromethyl)aniline;5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylbenzoic acid;N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide;3-iodo-4-methylbenzoic acid;methyl 5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylbenzoate;2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,5-diamine;oxolane

C82H74F16I2N10O10 — CID 159332944

IUPAC2-fluoro-5-(trifluoromethyl)aniline;5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylbenzoic acid;N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide;3-iodo-4-methylbenzoic acid;methyl 5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylbenzoate;2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,5-diamine;oxolane
SMILESC1CCOC1.CN1CCN(c2ccc(Nc3ncc(N)cn3)cc2)CC1.COC(=O)c1cc(C(=O)Nc2cc(C(F)(F)F)ccc2F)ccc1C.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2F)cc1C(=O)O.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2F)cc1I.Cc1ccc(C(=O)O)cc1I.Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C17H13F4NO3.C16H11F4NO3.C15H10F4INO.C15H20N6.C8H7IO2.C7H5F4N.C4H8O/c1-9-3-4-10(7-12(9)16(24)25-2)15(23)22-14-8-11(17(19,20)21)5-6-13(14)18;1-8-2-3-9(6-11(8)15(23)24)14(22)21-13-7-10(16(18,19)20)4-5-12(13)17;1-8-2-3-9(6-12(8)20)14(22)21-13-7-10(15(17,18)19)4-5-11(13)16;1-20-6-8-21(9-7-20)14-4-2-13(3-5-14)19-15-17-10-12(16)11-18-15;1-5-2-3-6(8(10)11)4-7(5)9;8-5-2-1-4(3-6(5)12)7(9,10)11;1-2-4-5-3-1/h3-8H,1-2H3,(H,22,23);2-7H,1H3,(H,21,22)(H,23,24);2-7H,1H3,(H,21,22);2-5,10-11H,6-9,16H2,1H3,(H,17,18,19);2-4H,1H3,(H,10,11);1-3H,12H2;1-4H2
InChIKeyLFEIKUVBSLITGT-UHFFFAOYSA-N
MW1917.33 g/mol
LogP20.38
Rot. Bonds12

About 2-fluoro-5-(trifluoromethyl)aniline;5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylbenzoic acid;N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide;3-iodo-4-methylbenzoic acid;methyl 5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylbenzoate;2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,5-diamine;oxolane

2-fluoro-5-(trifluoromethyl)aniline;5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylbenzoic acid;N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide;3-iodo-4-methylbenzoic acid;methyl 5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylbenzoate;2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,5-diamine;oxolane (PubChem CID 159332944) has the molecular formula C82H74F16I2N10O10 and a molecular weight of 1917.33 g/mol. Its IUPAC name is 2-fluoro-5-(trifluoromethyl)aniline;5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylbenzoic acid;N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide;3-iodo-4-methylbenzoic acid;methyl 5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylbenzoate;2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,5-diamine;oxolane.

Molecular Properties

Compound Name2-fluoro-5-(trifluoromethyl)aniline;5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylbenzoic acid;N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide;3-iodo-4-methylbenzoic acid;methyl 5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylbenzoate;2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,5-diamine;oxolane
PubChem CID159332944
Molecular FormulaC82H74F16I2N10O10
Molecular Weight1917.33 g/mol
Exact Mass1916.34
IUPAC Name2-fluoro-5-(trifluoromethyl)aniline;5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylbenzoic acid;N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide;3-iodo-4-methylbenzoic acid;methyl 5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylbenzoate;2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,5-diamine;oxolane
SMILESC1CCOC1.CN1CCN(c2ccc(Nc3ncc(N)cn3)cc2)CC1.COC(=O)c1cc(C(=O)Nc2cc(C(F)(F)F)ccc2F)ccc1C.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2F)cc1C(=O)O.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2F)cc1I.Cc1ccc(C(=O)O)cc1I.Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C17H13F4NO3.C16H11F4NO3.C15H10F4INO.C15H20N6.C8H7IO2.C7H5F4N.C4H8O/c1-9-3-4-10(7-12(9)16(24)25-2)15(23)22-14-8-11(17(19,20)21)5-6-13(14)18;1-8-2-3-9(6-11(8)15(23)24)14(22)21-13-7-10(16(18,19)20)4-5-12(13)17;1-8-2-3-9(6-12(8)20)14(22)21-13-7-10(15(17,18)19)4-5-11(13)16;1-20-6-8-21(9-7-20)14-4-2-13(3-5-14)19-15-17-10-12(16)11-18-15;1-5-2-3-6(8(10)11)4-7(5)9;8-5-2-1-4(3-6(5)12)7(9,10)11;1-2-4-5-3-1/h3-8H,1-2H3,(H,22,23);2-7H,1H3,(H,21,22)(H,23,24);2-7H,1H3,(H,21,22);2-5,10-11H,6-9,16H2,1H3,(H,17,18,19);2-4H,1H3,(H,10,11);1-3H,12H2;1-4H2
InChIKeyLFEIKUVBSLITGT-UHFFFAOYSA-N
XLogP20.38
TPSA293.76 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001917.33
LogP ≤ 520.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-[[4-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]phenyl]carbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate
CID 139942883
2-(difluoromethyl)-3-[[2,4-difluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]carbamoyl]-6-fluorobenzoic acid
CID 155647399
3-[[2,4-difluoro-3-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]carbamoyl]-6-fluoro-2-(trifluoromethyl)benzoic acid
CID 155647407
3-[[2,4-difluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]carbamoyl]-6-fluoro-2-(trifluoromethyl)benzoic acid
CID 155647410
sodium;ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid;hydroxide
CID 157919609
(5-Aminopyrimidin-2-yl) 2-[4-[2-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 159302915
2-fluoro-5-(trifluoromethyl)aniline;5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylbenzoic acid;N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide;3-iodo-4-methylbenzoic acid;methane;methyl 5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylbenzoate;2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,5-diamine;oxolane
CID 161611197
(5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-3-oxo-1H-isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 166787878
Methyl 3-[[4-(2-amino-3-pyrimidin-2-ylpyrrolidin-1-yl)phenyl]carbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate
CID 150871800
(5-Aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 159302913

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(trifluoromethyl)aniline;5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylbenzoic acid;N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide;3-iodo-4-methylbenzoic acid;methyl 5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylbenzoate;2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,5-diamine;oxolane?
The IUPAC name of 2-fluoro-5-(trifluoromethyl)aniline;5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylbenzoic acid;N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide;3-iodo-4-methylbenzoic acid;methyl 5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylbenzoate;2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,5-diamine;oxolane (CID 159332944) is 2-fluoro-5-(trifluoromethyl)aniline;5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylbenzoic acid;N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide;3-iodo-4-methylbenzoic acid;methyl 5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylbenzoate;2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,5-diamine;oxolane.
What is the SMILES notation for 2-fluoro-5-(trifluoromethyl)aniline;5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylbenzoic acid;N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide;3-iodo-4-methylbenzoic acid;methyl 5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylbenzoate;2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,5-diamine;oxolane?
The canonical SMILES for 2-fluoro-5-(trifluoromethyl)aniline;5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylbenzoic acid;N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide;3-iodo-4-methylbenzoic acid;methyl 5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylbenzoate;2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,5-diamine;oxolane is C1CCOC1.CN1CCN(c2ccc(Nc3ncc(N)cn3)cc2)CC1.COC(=O)c1cc(C(=O)Nc2cc(C(F)(F)F)ccc2F)ccc1C.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2F)cc1C(=O)O.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2F)cc1I.Cc1ccc(C(=O)O)cc1I.Nc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 2-fluoro-5-(trifluoromethyl)aniline;5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylbenzoic acid;N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide;3-iodo-4-methylbenzoic acid;methyl 5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylbenzoate;2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,5-diamine;oxolane?
The InChIKey is LFEIKUVBSLITGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4NO3.C16H11F4NO3.C15H10F4INO.C15H20N6.C8H7IO2.C7H5F4N.C4H8O/c1-9-3-4-10(7-12(9)16(24)25-2)15(23)22-14-8-11(17(19,20)21)5-6-13(14)18;1-8-2-3-9(6-11(8)15(23)24)14(22)21-13-7-10(16(18,19)20)4-5-12(13)17;1-8-2-3-9(6-12(8)20)14(22)21-13-7-10(15(17,18)19)4-5-11(13)16;1-20-6-8-21(9-7-20)14-4-2-13(3-5-14)19-15-17-10-12(16)11-18-15;1-5-2-3-6(8(10)11)4-7(5)9;8-5-2-1-4(3-6(5)12)7(9,10)11;1-2-4-5-3-1/h3-8H,1-2H3,(H,22,23);2-7H,1H3,(H,21,22)(H,23,24);2-7H,1H3,(H,21,22);2-5,10-11H,6-9,16H2,1H3,(H,17,18,19);2-4H,1H3,(H,10,11);1-3H,12H2;1-4H2.
What are the key properties of 2-fluoro-5-(trifluoromethyl)aniline;5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylbenzoic acid;N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide;3-iodo-4-methylbenzoic acid;methyl 5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylbenzoate;2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,5-diamine;oxolane?
2-fluoro-5-(trifluoromethyl)aniline;5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylbenzoic acid;N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide;3-iodo-4-methylbenzoic acid;methyl 5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylbenzoate;2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,5-diamine;oxolane has a molecular weight of 1917.33 g/mol, XLogP of 20.38, 12 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(trifluoromethyl)aniline;5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylbenzoic acid;N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide;3-iodo-4-methylbenzoic acid;methyl 5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylbenzoate;2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,5-diamine;oxolane is sourced from PubChem (CID 159332944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).