4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]aniline

C17H12F6N2O — CID 87266456

IUPAC4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]aniline
SMILESNc1ccc(C2=NOC(c3cccc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C17H12F6N2O/c18-16(19,20)12-3-1-2-11(8-12)15(17(21,22)23)9-14(25-26-15)10-4-6-13(24)7-5-10/h1-8H,9,24H2
InChIKeyKGOIFPROVPJMNV-UHFFFAOYSA-N
MW374.28 g/mol
LogP4.87
Rot. Bonds2

About 4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]aniline

4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]aniline (PubChem CID 87266456) has the molecular formula C17H12F6N2O and a molecular weight of 374.28 g/mol. Its IUPAC name is 4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]aniline.

Molecular Properties

Compound Name4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]aniline
PubChem CID87266456
Molecular FormulaC17H12F6N2O
Molecular Weight374.28 g/mol
Exact Mass374.09
IUPAC Name4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]aniline
SMILESNc1ccc(C2=NOC(c3cccc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C17H12F6N2O/c18-16(19,20)12-3-1-2-11(8-12)15(17(21,22)23)9-14(25-26-15)10-4-6-13(24)7-5-10/h1-8H,9,24H2
InChIKeyKGOIFPROVPJMNV-UHFFFAOYSA-N
XLogP4.87
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)-4,5-dihydro-1,2-oxazol-3-yl]aniline
CID 178336444
Acetophenone, 2'-amino, PFBO # 1
CID 91752812
2-Methyl-4-(3-methyl-5-trifluoromethyl-4,5-dihydroisoxazol-5-yl)aniline
CID 23074916
3-(4-Amino-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazole
CID 23159824
2-[2-Amino-5-[(4-aminophenyl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 57978548
2,2'-[Methylenebis(4-amino-1,3-phenylene)]bis(1,1,1,3,3,3-hexafluoro-2-propanol)
CID 57978580
4-[5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]aniline
CID 58223548
4-[5-(4-Trifluoromethylphenyl)-4,5-dihydro-isoxazol-3-yl]-phenylamine
CID 66968517
[5-[5-(3,5-dimethylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]hydrazine
CID 68092347
4-[3-(4-Fluorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-5-yl]-2-methylaniline
CID 69716859
4-[3-(4-Chlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-5-yl]-2-methylaniline
CID 69717085
4-[3-(4-Fluorophenyl)-5-trifluoromethyl-1,4,2-dioxazolin-5-yl]-2-methylaniline
CID 69717089

Frequently Asked Questions

What is the IUPAC name of 4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]aniline?
The IUPAC name of 4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]aniline (CID 87266456) is 4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]aniline.
What is the SMILES notation for 4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]aniline?
The canonical SMILES for 4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]aniline is Nc1ccc(C2=NOC(c3cccc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of 4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]aniline?
The InChIKey is KGOIFPROVPJMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6N2O/c18-16(19,20)12-3-1-2-11(8-12)15(17(21,22)23)9-14(25-26-15)10-4-6-13(24)7-5-10/h1-8H,9,24H2.
What are the key properties of 4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]aniline?
4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]aniline has a molecular weight of 374.28 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]aniline is sourced from PubChem (CID 87266456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).