3-[2-amino-4-(trifluoromethyl)anilino]benzonitrile

C14H10F3N3 — CID 43148749

IUPAC3-[2-amino-4-(trifluoromethyl)anilino]benzonitrile
SMILESN#Cc1cccc(Nc2ccc(C(F)(F)F)cc2N)c1
InChIInChI=1S/C14H10F3N3/c15-14(16,17)10-4-5-13(12(19)7-10)20-11-3-1-2-9(6-11)8-18/h1-7,20H,19H2
InChIKeyMUZZYZAJGMWOKU-UHFFFAOYSA-N
MW277.25 g/mol
LogP3.90
Rot. Bonds2

About 3-[2-amino-4-(trifluoromethyl)anilino]benzonitrile

3-[2-amino-4-(trifluoromethyl)anilino]benzonitrile (PubChem CID 43148749) has the molecular formula C14H10F3N3 and a molecular weight of 277.25 g/mol. Its IUPAC name is 3-[2-amino-4-(trifluoromethyl)anilino]benzonitrile.

Molecular Properties

Compound Name3-[2-amino-4-(trifluoromethyl)anilino]benzonitrile
PubChem CID43148749
Molecular FormulaC14H10F3N3
Molecular Weight277.25 g/mol
Exact Mass277.08
IUPAC Name3-[2-amino-4-(trifluoromethyl)anilino]benzonitrile
SMILESN#Cc1cccc(Nc2ccc(C(F)(F)F)cc2N)c1
InChIInChI=1S/C14H10F3N3/c15-14(16,17)10-4-5-13(12(19)7-10)20-11-3-1-2-9(6-11)8-18/h1-7,20H,19H2
InChIKeyMUZZYZAJGMWOKU-UHFFFAOYSA-N
XLogP3.90
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 53.90
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-(2-amino-4-fluoroanilino)benzonitrile
CID 29067223
1-N-(3-chlorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 29067186
3-amino-4-[2-fluoro-5-(trifluoromethyl)anilino]benzonitrile
CID 63035963
3-(2-amino-5-fluoroanilino)benzonitrile
CID 55067681
2-N-[3-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 3729763
3-amino-4-[4-fluoro-3-(trifluoromethyl)anilino]benzonitrile
CID 61229196
methyl 3-amino-4-(3-cyanoanilino)benzoate
CID 61305283
1-N-(4-bromo-3-fluorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 65435093
3-amino-4-[3-(trifluoromethyl)anilino]benzamide
CID 43448394
5-amino-6-[3-(trifluoromethyl)anilino]pyridine-3-carbonitrile
CID 103467380
3-(4-amino-2-bromo-5-methylanilino)benzonitrile
CID 114048145
1-N-(4-bromo-3-chlorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 107618576

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-(trifluoromethyl)anilino]benzonitrile?
The IUPAC name of 3-[2-amino-4-(trifluoromethyl)anilino]benzonitrile (CID 43148749) is 3-[2-amino-4-(trifluoromethyl)anilino]benzonitrile.
What is the SMILES notation for 3-[2-amino-4-(trifluoromethyl)anilino]benzonitrile?
The canonical SMILES for 3-[2-amino-4-(trifluoromethyl)anilino]benzonitrile is N#Cc1cccc(Nc2ccc(C(F)(F)F)cc2N)c1.
What is the InChIKey of 3-[2-amino-4-(trifluoromethyl)anilino]benzonitrile?
The InChIKey is MUZZYZAJGMWOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3/c15-14(16,17)10-4-5-13(12(19)7-10)20-11-3-1-2-9(6-11)8-18/h1-7,20H,19H2.
What are the key properties of 3-[2-amino-4-(trifluoromethyl)anilino]benzonitrile?
3-[2-amino-4-(trifluoromethyl)anilino]benzonitrile has a molecular weight of 277.25 g/mol, XLogP of 3.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-(trifluoromethyl)anilino]benzonitrile is sourced from PubChem (CID 43148749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).