4-(1,2,4-triazol-1-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline

C14H17F3N4 — CID 116534569

IUPAC4-(1,2,4-triazol-1-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline
SMILESCC(CCCC(F)(F)F)Nc1ccc(-n2cncn2)cc1
InChIInChI=1S/C14H17F3N4/c1-11(3-2-8-14(15,16)17)20-12-4-6-13(7-5-12)21-10-18-9-19-21/h4-7,9-11,20H,2-3,8H2,1H3
InChIKeyARIFURYUVFXKDZ-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.80
Rot. Bonds6

About 4-(1,2,4-triazol-1-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline

4-(1,2,4-triazol-1-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline (PubChem CID 116534569) has the molecular formula C14H17F3N4 and a molecular weight of 298.31 g/mol. Its IUPAC name is 4-(1,2,4-triazol-1-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline.

Molecular Properties

Compound Name4-(1,2,4-triazol-1-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline
PubChem CID116534569
Molecular FormulaC14H17F3N4
Molecular Weight298.31 g/mol
Exact Mass298.14
IUPAC Name4-(1,2,4-triazol-1-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline
SMILESCC(CCCC(F)(F)F)Nc1ccc(-n2cncn2)cc1
InChIInChI=1S/C14H17F3N4/c1-11(3-2-8-14(15,16)17)20-12-4-6-13(7-5-12)21-10-18-9-19-21/h4-7,9-11,20H,2-3,8H2,1H3
InChIKeyARIFURYUVFXKDZ-UHFFFAOYSA-N
XLogP3.80
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-4-(1,2,4-triazol-1-yl)aniline
CID 60928165
N-(3-methylbutyl)-4-(1,2,4-triazol-1-yl)aniline
CID 54862631
N-pentan-3-yl-4-(1,2,4-triazol-1-yl)aniline
CID 54862710
3-imidazol-1-yl-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534254
2,2-dimethyl-3-[4-(1,2,4-triazol-1-yl)anilino]propan-1-ol
CID 81411336
3-fluoro-N-pentan-2-yl-4-(1,2,4-triazol-1-yl)aniline
CID 54866918
N-(1-piperidin-2-ylpropan-2-yl)-4-(1,2,4-triazol-1-yl)aniline
CID 79538123
2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472284
N-[1-(5-bromofuran-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline
CID 104652755
2-imidazol-1-yl-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534236
2-(ethylamino)-2-methyl-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide
CID 62834156
N-(6,6,6-trifluorohexan-2-yl)-2,3-dihydro-1H-inden-5-amine
CID 116534020

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-triazol-1-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline?
The IUPAC name of 4-(1,2,4-triazol-1-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline (CID 116534569) is 4-(1,2,4-triazol-1-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline.
What is the SMILES notation for 4-(1,2,4-triazol-1-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline?
The canonical SMILES for 4-(1,2,4-triazol-1-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline is CC(CCCC(F)(F)F)Nc1ccc(-n2cncn2)cc1.
What is the InChIKey of 4-(1,2,4-triazol-1-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline?
The InChIKey is ARIFURYUVFXKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4/c1-11(3-2-8-14(15,16)17)20-12-4-6-13(7-5-12)21-10-18-9-19-21/h4-7,9-11,20H,2-3,8H2,1H3.
What are the key properties of 4-(1,2,4-triazol-1-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline?
4-(1,2,4-triazol-1-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline has a molecular weight of 298.31 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4-triazol-1-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline is sourced from PubChem (CID 116534569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).