N-(1,1-difluoropropan-2-yl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline

C11H11F3N4 — CID 102869216

IUPACN-(1,1-difluoropropan-2-yl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
SMILESCC(Nc1ccc(-n2cncn2)c(F)c1)C(F)F
InChIInChI=1S/C11H11F3N4/c1-7(11(13)14)17-8-2-3-10(9(12)4-8)18-6-15-5-16-18/h2-7,11,17H,1H3
InChIKeyMKJYPBHEWLUKPC-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.47
Rot. Bonds4

About N-(1,1-difluoropropan-2-yl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline

N-(1,1-difluoropropan-2-yl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline (PubChem CID 102869216) has the molecular formula C11H11F3N4 and a molecular weight of 256.23 g/mol. Its IUPAC name is N-(1,1-difluoropropan-2-yl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound NameN-(1,1-difluoropropan-2-yl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
PubChem CID102869216
Molecular FormulaC11H11F3N4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC NameN-(1,1-difluoropropan-2-yl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
SMILESCC(Nc1ccc(-n2cncn2)c(F)c1)C(F)F
InChIInChI=1S/C11H11F3N4/c1-7(11(13)14)17-8-2-3-10(9(12)4-8)18-6-15-5-16-18/h2-7,11,17H,1H3
InChIKeyMKJYPBHEWLUKPC-UHFFFAOYSA-N
XLogP2.47
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-N-pentan-2-yl-4-(1,2,4-triazol-1-yl)aniline
CID 54866918
N-(1-cyclobutylpropan-2-yl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
CID 115929104
1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 94962183
2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylbutanamide
CID 60945442
3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 62726630
3-fluoro-N-octyl-4-(1,2,4-triazol-1-yl)aniline
CID 63451897
3-fluoro-N-(3-methylcyclobutyl)-4-(1,2,4-triazol-1-yl)aniline
CID 104860232
4-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pentanamide;hydrochloride
CID 120560590
3-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butanamide;hydrochloride
CID 119731498
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119731490
2-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 114328059
(2S)-2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methylpentanamide;hydrochloride
CID 119731503

Frequently Asked Questions

What is the IUPAC name of N-(1,1-difluoropropan-2-yl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of N-(1,1-difluoropropan-2-yl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline (CID 102869216) is N-(1,1-difluoropropan-2-yl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for N-(1,1-difluoropropan-2-yl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for N-(1,1-difluoropropan-2-yl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline is CC(Nc1ccc(-n2cncn2)c(F)c1)C(F)F.
What is the InChIKey of N-(1,1-difluoropropan-2-yl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline?
The InChIKey is MKJYPBHEWLUKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4/c1-7(11(13)14)17-8-2-3-10(9(12)4-8)18-6-15-5-16-18/h2-7,11,17H,1H3.
What are the key properties of N-(1,1-difluoropropan-2-yl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline?
N-(1,1-difluoropropan-2-yl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline has a molecular weight of 256.23 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-difluoropropan-2-yl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 102869216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).