ethanol;ethyl 5-fluoro-1H-indazole-3-carboxylate;ethyl 5-fluoro-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indazole-3-carboxylate;5-fluoro-1H-indazole-3-carboxylic acid;5-fluoro-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indazole-3-carboxamide;1-iodo-4-[4-(trifluoromethyl)phenoxy]benzene

C77H57F13IN9O11 — CID 162205051

IUPACethanol;ethyl 5-fluoro-1H-indazole-3-carboxylate;ethyl 5-fluoro-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indazole-3-carboxylate;5-fluoro-1H-indazole-3-carboxylic acid;5-fluoro-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indazole-3-carboxamide;1-iodo-4-[4-(trifluoromethyl)phenoxy]benzene
SMILESCCO.CCOC(=O)c1n[nH]c2ccc(F)cc12.CCOC(=O)c1nn(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2ccc(F)cc12.FC(F)(F)c1ccc(Oc2ccc(I)cc2)cc1.NC(=O)c1nn(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2ccc(F)cc12.O=C(O)c1n[nH]c2ccc(F)cc12
InChIInChI=1S/C23H16F4N2O3.C21H13F4N3O2.C13H8F3IO.C10H9FN2O2.C8H5FN2O2.C2H6O/c1-2-31-22(30)21-19-13-15(24)5-12-20(19)29(28-21)16-6-10-18(11-7-16)32-17-8-3-14(4-9-17)23(25,26)27;22-13-3-10-18-17(11-13)19(20(26)29)27-28(18)14-4-8-16(9-5-14)30-15-6-1-12(2-7-15)21(23,24)25;14-13(15,16)9-1-5-11(6-2-9)18-12-7-3-10(17)4-8-12;1-2-15-10(14)9-7-5-6(11)3-4-8(7)12-13-9;9-4-1-2-6-5(3-4)7(8(12)13)11-10-6;1-2-3/h3-13H,2H2,1H3;1-11H,(H2,26,29);1-8H;3-5H,2H2,1H3,(H,12,13);1-3H,(H,10,11)(H,12,13);3H,2H2,1H3
InChIKeyZSBSBGUDJWYZBH-UHFFFAOYSA-N
MW1658.23 g/mol
LogP19.61
Rot. Bonds14

About ethanol;ethyl 5-fluoro-1H-indazole-3-carboxylate;ethyl 5-fluoro-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indazole-3-carboxylate;5-fluoro-1H-indazole-3-carboxylic acid;5-fluoro-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indazole-3-carboxamide;1-iodo-4-[4-(trifluoromethyl)phenoxy]benzene

ethanol;ethyl 5-fluoro-1H-indazole-3-carboxylate;ethyl 5-fluoro-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indazole-3-carboxylate;5-fluoro-1H-indazole-3-carboxylic acid;5-fluoro-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indazole-3-carboxamide;1-iodo-4-[4-(trifluoromethyl)phenoxy]benzene (PubChem CID 162205051) has the molecular formula C77H57F13IN9O11 and a molecular weight of 1658.23 g/mol. Its IUPAC name is ethanol;ethyl 5-fluoro-1H-indazole-3-carboxylate;ethyl 5-fluoro-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indazole-3-carboxylate;5-fluoro-1H-indazole-3-carboxylic acid;5-fluoro-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indazole-3-carboxamide;1-iodo-4-[4-(trifluoromethyl)phenoxy]benzene.

Molecular Properties

Compound Nameethanol;ethyl 5-fluoro-1H-indazole-3-carboxylate;ethyl 5-fluoro-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indazole-3-carboxylate;5-fluoro-1H-indazole-3-carboxylic acid;5-fluoro-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indazole-3-carboxamide;1-iodo-4-[4-(trifluoromethyl)phenoxy]benzene
PubChem CID162205051
Molecular FormulaC77H57F13IN9O11
Molecular Weight1658.23 g/mol
Exact Mass1657.30
IUPAC Nameethanol;ethyl 5-fluoro-1H-indazole-3-carboxylate;ethyl 5-fluoro-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indazole-3-carboxylate;5-fluoro-1H-indazole-3-carboxylic acid;5-fluoro-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indazole-3-carboxamide;1-iodo-4-[4-(trifluoromethyl)phenoxy]benzene
SMILESCCO.CCOC(=O)c1n[nH]c2ccc(F)cc12.CCOC(=O)c1nn(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2ccc(F)cc12.FC(F)(F)c1ccc(Oc2ccc(I)cc2)cc1.NC(=O)c1nn(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2ccc(F)cc12.O=C(O)c1n[nH]c2ccc(F)cc12
InChIInChI=1S/C23H16F4N2O3.C21H13F4N3O2.C13H8F3IO.C10H9FN2O2.C8H5FN2O2.C2H6O/c1-2-31-22(30)21-19-13-15(24)5-12-20(19)29(28-21)16-6-10-18(11-7-16)32-17-8-3-14(4-9-17)23(25,26)27;22-13-3-10-18-17(11-13)19(20(26)29)27-28(18)14-4-8-16(9-5-14)30-15-6-1-12(2-7-15)21(23,24)25;14-13(15,16)9-1-5-11(6-2-9)18-12-7-3-10(17)4-8-12;1-2-15-10(14)9-7-5-6(11)3-4-8(7)12-13-9;9-4-1-2-6-5(3-4)7(8(12)13)11-10-6;1-2-3/h3-13H,2H2,1H3;1-11H,(H2,26,29);1-8H;3-5H,2H2,1H3,(H,12,13);1-3H,(H,10,11)(H,12,13);3H,2H2,1H3
InChIKeyZSBSBGUDJWYZBH-UHFFFAOYSA-N
XLogP19.61
TPSA273.91 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001658.23
LogP ≤ 519.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethanol;ethyl 5-fluoro-1H-indazole-3-carboxylate;ethyl 5-fluoro-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indazole-3-carboxylate;5-fluoro-1H-indazole-3-carboxylic acid;5-fluoro-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indazole-3-carboxamide;1-iodo-4-[4-(trifluoromethyl)phenoxy]benzene with MolForge

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Related Compounds

5-(4-bromophenoxy)-2-(trifluoromethyl)benzonitrile;1-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]indazole-3-carboxamide;ethyl 1-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]indazole-3-carboxylate;ethyl 1H-indazole-3-carboxylate
CID 158457065
2-aminoethanol;1-bromo-4-phenoxybenzene;ethyl 1H-indazole-3-carboxylate;ethyl 1-(4-phenoxyphenyl)indazole-3-carboxylate;hydroxylamine;N-(hydroxymethyl)-1-(4-phenoxyphenyl)indazole-3-carboxamide;N-hydroxy-1-(4-phenoxyphenyl)indazole-3-carboxamide;1-(4-phenoxyphenyl)indazole-3-carboxamide
CID 157676190
benzaldehyde;4-(3-benzoylindazol-1-yl)benzoic acid;ethane;1-ethyl-4-methoxybenzene;1H-indazol-3-yl(phenyl)methanone;1-iodo-4-methylbenzene;methane;[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-phenylmethanol;1-[(4-methoxyphenyl)methyl]-3-methylindazole;3-methyl-2H-indazole
CID 159929353
Methyl 3-(4-hydroxyphenyl)-2-[[1-(4-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoate;methyl 3-(4-hydroxyphenyl)-2-[[2-(4-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoate;methyl 2-[[2-(4-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 160413566

Frequently Asked Questions

What is the IUPAC name of ethanol;ethyl 5-fluoro-1H-indazole-3-carboxylate;ethyl 5-fluoro-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indazole-3-carboxylate;5-fluoro-1H-indazole-3-carboxylic acid;5-fluoro-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indazole-3-carboxamide;1-iodo-4-[4-(trifluoromethyl)phenoxy]benzene?
The IUPAC name of ethanol;ethyl 5-fluoro-1H-indazole-3-carboxylate;ethyl 5-fluoro-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indazole-3-carboxylate;5-fluoro-1H-indazole-3-carboxylic acid;5-fluoro-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indazole-3-carboxamide;1-iodo-4-[4-(trifluoromethyl)phenoxy]benzene (CID 162205051) is ethanol;ethyl 5-fluoro-1H-indazole-3-carboxylate;ethyl 5-fluoro-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indazole-3-carboxylate;5-fluoro-1H-indazole-3-carboxylic acid;5-fluoro-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indazole-3-carboxamide;1-iodo-4-[4-(trifluoromethyl)phenoxy]benzene.
What is the SMILES notation for ethanol;ethyl 5-fluoro-1H-indazole-3-carboxylate;ethyl 5-fluoro-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indazole-3-carboxylate;5-fluoro-1H-indazole-3-carboxylic acid;5-fluoro-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indazole-3-carboxamide;1-iodo-4-[4-(trifluoromethyl)phenoxy]benzene?
The canonical SMILES for ethanol;ethyl 5-fluoro-1H-indazole-3-carboxylate;ethyl 5-fluoro-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indazole-3-carboxylate;5-fluoro-1H-indazole-3-carboxylic acid;5-fluoro-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indazole-3-carboxamide;1-iodo-4-[4-(trifluoromethyl)phenoxy]benzene is CCO.CCOC(=O)c1n[nH]c2ccc(F)cc12.CCOC(=O)c1nn(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2ccc(F)cc12.FC(F)(F)c1ccc(Oc2ccc(I)cc2)cc1.NC(=O)c1nn(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2ccc(F)cc12.O=C(O)c1n[nH]c2ccc(F)cc12.
What is the InChIKey of ethanol;ethyl 5-fluoro-1H-indazole-3-carboxylate;ethyl 5-fluoro-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indazole-3-carboxylate;5-fluoro-1H-indazole-3-carboxylic acid;5-fluoro-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indazole-3-carboxamide;1-iodo-4-[4-(trifluoromethyl)phenoxy]benzene?
The InChIKey is ZSBSBGUDJWYZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N2O3.C21H13F4N3O2.C13H8F3IO.C10H9FN2O2.C8H5FN2O2.C2H6O/c1-2-31-22(30)21-19-13-15(24)5-12-20(19)29(28-21)16-6-10-18(11-7-16)32-17-8-3-14(4-9-17)23(25,26)27;22-13-3-10-18-17(11-13)19(20(26)29)27-28(18)14-4-8-16(9-5-14)30-15-6-1-12(2-7-15)21(23,24)25;14-13(15,16)9-1-5-11(6-2-9)18-12-7-3-10(17)4-8-12;1-2-15-10(14)9-7-5-6(11)3-4-8(7)12-13-9;9-4-1-2-6-5(3-4)7(8(12)13)11-10-6;1-2-3/h3-13H,2H2,1H3;1-11H,(H2,26,29);1-8H;3-5H,2H2,1H3,(H,12,13);1-3H,(H,10,11)(H,12,13);3H,2H2,1H3.
What are the key properties of ethanol;ethyl 5-fluoro-1H-indazole-3-carboxylate;ethyl 5-fluoro-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indazole-3-carboxylate;5-fluoro-1H-indazole-3-carboxylic acid;5-fluoro-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indazole-3-carboxamide;1-iodo-4-[4-(trifluoromethyl)phenoxy]benzene?
ethanol;ethyl 5-fluoro-1H-indazole-3-carboxylate;ethyl 5-fluoro-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indazole-3-carboxylate;5-fluoro-1H-indazole-3-carboxylic acid;5-fluoro-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indazole-3-carboxamide;1-iodo-4-[4-(trifluoromethyl)phenoxy]benzene has a molecular weight of 1658.23 g/mol, XLogP of 19.61, 14 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;ethyl 5-fluoro-1H-indazole-3-carboxylate;ethyl 5-fluoro-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indazole-3-carboxylate;5-fluoro-1H-indazole-3-carboxylic acid;5-fluoro-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indazole-3-carboxamide;1-iodo-4-[4-(trifluoromethyl)phenoxy]benzene is sourced from PubChem (CID 162205051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).