2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline

C15H10F4N4 — CID 155581293

IUPAC2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline
SMILESNc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1F
InChIInChI=1S/C15H10F4N4/c16-12-7-9(1-6-13(12)20)14-21-8-23(22-14)11-4-2-10(3-5-11)15(17,18)19/h1-8H,20H2
InChIKeyWYCUTZKBSDNLCC-UHFFFAOYSA-N
MW322.27 g/mol
LogP3.67
Rot. Bonds2

About 2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline

2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline (PubChem CID 155581293) has the molecular formula C15H10F4N4 and a molecular weight of 322.27 g/mol. Its IUPAC name is 2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline
PubChem CID155581293
Molecular FormulaC15H10F4N4
Molecular Weight322.27 g/mol
Exact Mass322.08
IUPAC Name2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline
SMILESNc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1F
InChIInChI=1S/C15H10F4N4/c16-12-7-9(1-6-13(12)20)14-21-8-23(22-14)11-4-2-10(3-5-11)15(17,18)19/h1-8H,20H2
InChIKeyWYCUTZKBSDNLCC-UHFFFAOYSA-N
XLogP3.67
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline;hydrochloride
CID 178019259
4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline
CID 89373120
[2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 175722591
3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 118614458
4-[1-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylaniline
CID 155581622
3-methyl-5-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridin-2-amine
CID 155581353
ethane;N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]hydroxylamine
CID 144985108
2-methyl-4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]aniline
CID 178019277
3-(4-methylphenyl)-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazole
CID 86633385
3-[4-(2-azidoethenyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 150257665
3-(4-tert-butylphenyl)-1-(4-phenylphenyl)-1,2,4-triazole
CID 141231494
(E)-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoic acid
CID 90412510

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline (CID 155581293) is 2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline is Nc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1F.
What is the InChIKey of 2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline?
The InChIKey is WYCUTZKBSDNLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4N4/c16-12-7-9(1-6-13(12)20)14-21-8-23(22-14)11-4-2-10(3-5-11)15(17,18)19/h1-8H,20H2.
What are the key properties of 2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline?
2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline has a molecular weight of 322.27 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 155581293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).