3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylpropanenitrile

C11H10F4N2 — CID 61228431

IUPAC3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylpropanenitrile
SMILESCC(C#N)CNc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H10F4N2/c1-7(5-16)6-17-8-2-3-10(12)9(4-8)11(13,14)15/h2-4,7,17H,6H2,1H3
InChIKeyKATQRINJEHMQNU-UHFFFAOYSA-N
MW246.21 g/mol
LogP3.42
Rot. Bonds3

About 3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylpropanenitrile

3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylpropanenitrile (PubChem CID 61228431) has the molecular formula C11H10F4N2 and a molecular weight of 246.21 g/mol. Its IUPAC name is 3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylpropanenitrile
PubChem CID61228431
Molecular FormulaC11H10F4N2
Molecular Weight246.21 g/mol
Exact Mass246.08
IUPAC Name3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylpropanenitrile
SMILESCC(C#N)CNc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H10F4N2/c1-7(5-16)6-17-8-2-3-10(12)9(4-8)11(13,14)15/h2-4,7,17H,6H2,1H3
InChIKeyKATQRINJEHMQNU-UHFFFAOYSA-N
XLogP3.42
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-fluoro-3-(trifluoromethyl)anilino]acetonitrile
CID 61229789
4-fluoro-N-(2-methylbutyl)-3-(trifluoromethyl)aniline
CID 63453849
3-(4-bromo-3-fluoroanilino)-2-methylpropanenitrile
CID 65437513
3-(4-chloro-3-fluoroanilino)-2-methylpropanenitrile
CID 61466785
3-(2,5-difluoroanilino)-2-methylpropanenitrile
CID 43367507
2-[4-fluoro-3-(trifluoromethyl)anilino]-N-propan-2-ylacetamide
CID 61229010
5-(2-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 102698213
1-[4-fluoro-3-(trifluoromethyl)anilino]-3-(2-methoxyethoxy)propan-2-ol
CID 106989570
4-fluoro-N-pent-4-ynyl-3-(trifluoromethyl)aniline
CID 113343829
4-fluoro-N-(3-methoxy-3-methylbutyl)-3-(trifluoromethyl)aniline
CID 102975771
4-fluoro-N-(2-methylsulfonylethyl)-3-(trifluoromethyl)aniline
CID 61230337
2-fluoro-5-(2-methylpropylamino)benzonitrile
CID 62316780

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylpropanenitrile?
The IUPAC name of 3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylpropanenitrile (CID 61228431) is 3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylpropanenitrile?
The canonical SMILES for 3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylpropanenitrile is CC(C#N)CNc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylpropanenitrile?
The InChIKey is KATQRINJEHMQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4N2/c1-7(5-16)6-17-8-2-3-10(12)9(4-8)11(13,14)15/h2-4,7,17H,6H2,1H3.
What are the key properties of 3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylpropanenitrile?
3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylpropanenitrile has a molecular weight of 246.21 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylpropanenitrile is sourced from PubChem (CID 61228431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).