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

C15H12F3N3 — CID 62267374

IUPAC4-[[4-amino-3-(trifluoromethyl)anilino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ccc(N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H12F3N3/c16-15(17,18)13-7-12(5-6-14(13)20)21-9-11-3-1-10(8-19)2-4-11/h1-7,21H,9,20H2
InChIKeyVZJCODVZCSMQGA-UHFFFAOYSA-N
MW291.28 g/mol
LogP3.77
Rot. Bonds3

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

4-[[4-amino-3-(trifluoromethyl)anilino]methyl]benzonitrile (PubChem CID 62267374) has the molecular formula C15H12F3N3 and a molecular weight of 291.28 g/mol. Its IUPAC name is 4-[[4-amino-3-(trifluoromethyl)anilino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-amino-3-(trifluoromethyl)anilino]methyl]benzonitrile
PubChem CID62267374
Molecular FormulaC15H12F3N3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name4-[[4-amino-3-(trifluoromethyl)anilino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ccc(N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H12F3N3/c16-15(17,18)13-7-12(5-6-14(13)20)21-9-11-3-1-10(8-19)2-4-11/h1-7,21H,9,20H2
InChIKeyVZJCODVZCSMQGA-UHFFFAOYSA-N
XLogP3.77
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 53.77
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

4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzonitrile
CID 43034901
4-N-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 43115470
4-[(4-amino-3-methylanilino)methyl]benzonitrile
CID 62268769
methyl 2-amino-5-[(4-cyanophenyl)methylamino]benzoate
CID 62269318
4-[(4-fluorophenyl)methylamino]benzonitrile
CID 22353725
4-[(2-amino-5-fluoroanilino)methyl]benzonitrile
CID 62377489
4-[[3-chloro-5-(trifluoromethyl)anilino]methyl]benzonitrile
CID 116699139
4-[[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile
CID 114564856
4-[(4-hydroxyanilino)methyl]benzonitrile
CID 43742708
4-(anilinomethyl)benzonitrile
CID 11148468
4-[(3-iodo-4-methylanilino)methyl]benzonitrile
CID 43230322
2-(trifluoromethyl)-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine
CID 106426395

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-3-(trifluoromethyl)anilino]methyl]benzonitrile?
The IUPAC name of 4-[[4-amino-3-(trifluoromethyl)anilino]methyl]benzonitrile (CID 62267374) is 4-[[4-amino-3-(trifluoromethyl)anilino]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-amino-3-(trifluoromethyl)anilino]methyl]benzonitrile?
The canonical SMILES for 4-[[4-amino-3-(trifluoromethyl)anilino]methyl]benzonitrile is N#Cc1ccc(CNc2ccc(N)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[4-amino-3-(trifluoromethyl)anilino]methyl]benzonitrile?
The InChIKey is VZJCODVZCSMQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3/c16-15(17,18)13-7-12(5-6-14(13)20)21-9-11-3-1-10(8-19)2-4-11/h1-7,21H,9,20H2.
What are the key properties of 4-[[4-amino-3-(trifluoromethyl)anilino]methyl]benzonitrile?
4-[[4-amino-3-(trifluoromethyl)anilino]methyl]benzonitrile has a molecular weight of 291.28 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-3-(trifluoromethyl)anilino]methyl]benzonitrile is sourced from PubChem (CID 62267374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).