N1-Phenyl-4-(trifluoromethyl)benzene-1,2-diamine

C13H11F3N2 — CID 3729761

IUPAC1-N-phenyl-4-(trifluoromethyl)benzene-1,2-diamine
SMILESC1=CC=C(C=C1)NC2=C(C=C(C=C2)C(F)(F)F)N
InChIInChI=1S/C13H11F3N2/c14-13(15,16)9-6-7-12(11(17)8-9)18-10-4-2-1-3-5-10/h1-8,18H,17H2
InChIKeyJTIMILPRKMFOMI-UHFFFAOYSA-N
MW252.23 g/mol
LogP3.70
Rot. Bonds2

About N1-Phenyl-4-(trifluoromethyl)benzene-1,2-diamine

N1-Phenyl-4-(trifluoromethyl)benzene-1,2-diamine (PubChem CID 3729761) has the molecular formula C13H11F3N2 and a molecular weight of 252.23 g/mol. Its IUPAC name is 1-N-phenyl-4-(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

Compound NameN1-Phenyl-4-(trifluoromethyl)benzene-1,2-diamine
PubChem CID3729761
Molecular FormulaC13H11F3N2
Molecular Weight252.23 g/mol
Exact Mass252.09
IUPAC Name1-N-phenyl-4-(trifluoromethyl)benzene-1,2-diamine
SMILESC1=CC=C(C=C1)NC2=C(C=C(C=C2)C(F)(F)F)N
InChIInChI=1S/C13H11F3N2/c14-13(15,16)9-6-7-12(11(17)8-9)18-10-4-2-1-3-5-10/h1-8,18H,17H2
InChIKeyJTIMILPRKMFOMI-UHFFFAOYSA-N
XLogP3.70
TPSA38.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity261

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-(Trifluoromethyl)phenyl)piperazine
CID 4296
N-(3-Methylphenyl)aniline
CID 14569
N-Phenyl-p-toluidine
CID 12109
N-Phenyl-o-phenylenediamine
CID 68297
LY-165163
CID 121930
Benzenamine, 4-methyl-N-(4-methylphenyl)-
CID 69293
TFMPP hydrochloride
CID 3084246
2-(Pyrrolidin-1-yl)-5-(trifluoromethyl)aniline
CID 518751
4-Trifluoromethyl-1,2-phenylenediamine
CID 520822
2-(4-Methylpiperazin-1-yl)-5-(trifluoromethyl)aniline
CID 693288
1-N-(4-methylphenyl)benzene-1,2-diamine
CID 2331656
4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine
CID 16760588

Frequently Asked Questions

What is the IUPAC name of N1-Phenyl-4-(trifluoromethyl)benzene-1,2-diamine?
The IUPAC name of N1-Phenyl-4-(trifluoromethyl)benzene-1,2-diamine (CID 3729761) is 1-N-phenyl-4-(trifluoromethyl)benzene-1,2-diamine.
What is the SMILES notation for N1-Phenyl-4-(trifluoromethyl)benzene-1,2-diamine?
The canonical SMILES for N1-Phenyl-4-(trifluoromethyl)benzene-1,2-diamine is C1=CC=C(C=C1)NC2=C(C=C(C=C2)C(F)(F)F)N.
What is the InChIKey of N1-Phenyl-4-(trifluoromethyl)benzene-1,2-diamine?
The InChIKey is JTIMILPRKMFOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2/c14-13(15,16)9-6-7-12(11(17)8-9)18-10-4-2-1-3-5-10/h1-8,18H,17H2.
What are the key properties of N1-Phenyl-4-(trifluoromethyl)benzene-1,2-diamine?
N1-Phenyl-4-(trifluoromethyl)benzene-1,2-diamine has a molecular weight of 252.23 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N1-Phenyl-4-(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 3729761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).