3-amino-4-[4-fluoro-3-(trifluoromethyl)anilino]benzonitrile

C14H9F4N3 — CID 61229196

IUPAC3-amino-4-[4-fluoro-3-(trifluoromethyl)anilino]benzonitrile
SMILESN#Cc1ccc(Nc2ccc(F)c(C(F)(F)F)c2)c(N)c1
InChIInChI=1S/C14H9F4N3/c15-11-3-2-9(6-10(11)14(16,17)18)21-13-4-1-8(7-19)5-12(13)20/h1-6,21H,20H2
InChIKeyFPDBJKACEHGTQW-UHFFFAOYSA-N
MW295.24 g/mol
LogP4.04
Rot. Bonds2

About 3-amino-4-[4-fluoro-3-(trifluoromethyl)anilino]benzonitrile

3-amino-4-[4-fluoro-3-(trifluoromethyl)anilino]benzonitrile (PubChem CID 61229196) has the molecular formula C14H9F4N3 and a molecular weight of 295.24 g/mol. Its IUPAC name is 3-amino-4-[4-fluoro-3-(trifluoromethyl)anilino]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[4-fluoro-3-(trifluoromethyl)anilino]benzonitrile
PubChem CID61229196
Molecular FormulaC14H9F4N3
Molecular Weight295.24 g/mol
Exact Mass295.07
IUPAC Name3-amino-4-[4-fluoro-3-(trifluoromethyl)anilino]benzonitrile
SMILESN#Cc1ccc(Nc2ccc(F)c(C(F)(F)F)c2)c(N)c1
InChIInChI=1S/C14H9F4N3/c15-11-3-2-9(6-10(11)14(16,17)18)21-13-4-1-8(7-19)5-12(13)20/h1-6,21H,20H2
InChIKeyFPDBJKACEHGTQW-UHFFFAOYSA-N
XLogP4.04
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.24
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(4-bromo-3-fluoroanilino)benzonitrile
CID 65436660
3-amino-4-[2-fluoro-5-(trifluoromethyl)anilino]benzonitrile
CID 63035963
4-(2-amino-4-chloroanilino)benzonitrile
CID 29067290
3-amino-4-(4-bromoanilino)benzonitrile
CID 43518114
3-[2-amino-4-(trifluoromethyl)anilino]benzonitrile
CID 43148749
3-amino-4-(2,6-difluoroanilino)benzonitrile
CID 43518142
3-amino-4-(pyridin-4-ylamino)benzonitrile
CID 115127397
5-(2-amino-4-fluoroanilino)-2-fluorobenzonitrile
CID 62318209
3-(2-amino-4-fluoroanilino)benzonitrile
CID 29067223
3-amino-4-(2,5-difluoro-4-methylanilino)benzonitrile
CID 103584481
N-[4-(2-amino-4-cyanoanilino)phenyl]acetamide
CID 82486997
2-(trifluoromethyl)-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine
CID 62816929

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[4-fluoro-3-(trifluoromethyl)anilino]benzonitrile?
The IUPAC name of 3-amino-4-[4-fluoro-3-(trifluoromethyl)anilino]benzonitrile (CID 61229196) is 3-amino-4-[4-fluoro-3-(trifluoromethyl)anilino]benzonitrile.
What is the SMILES notation for 3-amino-4-[4-fluoro-3-(trifluoromethyl)anilino]benzonitrile?
The canonical SMILES for 3-amino-4-[4-fluoro-3-(trifluoromethyl)anilino]benzonitrile is N#Cc1ccc(Nc2ccc(F)c(C(F)(F)F)c2)c(N)c1.
What is the InChIKey of 3-amino-4-[4-fluoro-3-(trifluoromethyl)anilino]benzonitrile?
The InChIKey is FPDBJKACEHGTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4N3/c15-11-3-2-9(6-10(11)14(16,17)18)21-13-4-1-8(7-19)5-12(13)20/h1-6,21H,20H2.
What are the key properties of 3-amino-4-[4-fluoro-3-(trifluoromethyl)anilino]benzonitrile?
3-amino-4-[4-fluoro-3-(trifluoromethyl)anilino]benzonitrile has a molecular weight of 295.24 g/mol, XLogP of 4.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[4-fluoro-3-(trifluoromethyl)anilino]benzonitrile is sourced from PubChem (CID 61229196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).