1-N-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine

C14H12ClF3N2 — CID 62537577

IUPAC1-N-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine
SMILESNc1cc(C(F)(F)F)ccc1NCc1cccc(Cl)c1
InChIInChI=1S/C14H12ClF3N2/c15-11-3-1-2-9(6-11)8-20-13-5-4-10(7-12(13)19)14(16,17)18/h1-7,20H,8,19H2
InChIKeyGOZYTQYSAXARIT-UHFFFAOYSA-N
MW300.71 g/mol
LogP4.55
Rot. Bonds3

About 1-N-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine

1-N-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine (PubChem CID 62537577) has the molecular formula C14H12ClF3N2 and a molecular weight of 300.71 g/mol. Its IUPAC name is 1-N-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine
PubChem CID62537577
Molecular FormulaC14H12ClF3N2
Molecular Weight300.71 g/mol
Exact Mass300.06
IUPAC Name1-N-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine
SMILESNc1cc(C(F)(F)F)ccc1NCc1cccc(Cl)c1
InChIInChI=1S/C14H12ClF3N2/c15-11-3-1-2-9(6-11)8-20-13-5-4-10(7-12(13)19)14(16,17)18/h1-7,20H,8,19H2
InChIKeyGOZYTQYSAXARIT-UHFFFAOYSA-N
XLogP4.55
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.71
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N-(3-chlorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 29067186
3-amino-4-[(3-chlorophenyl)methylamino]benzenesulfonamide
CID 62538734
2-N-[(3-chlorophenyl)methyl]-4-fluorobenzene-1,2-diamine
CID 55086539
ethyl 3-amino-4-[(3-chlorophenyl)methylamino]benzoate
CID 62532277
2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 28521330
N-[[3-(aminomethyl)phenyl]methyl]-2-fluoro-4-(trifluoromethyl)aniline
CID 107303372
3-chloro-1-N-[(3-chlorophenyl)methyl]benzene-1,2-diamine
CID 113458621
5-bromo-N-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)aniline
CID 107286219
2-chloro-N-[(3-methylphenyl)methyl]-5-(trifluoromethyl)aniline
CID 28542855
N-[(3-chlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)aniline
CID 43689179
2-iodo-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,4-diamine
CID 66093731
3-bromo-N-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)aniline
CID 65491991

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine?
The IUPAC name of 1-N-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine (CID 62537577) is 1-N-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine.
What is the SMILES notation for 1-N-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine?
The canonical SMILES for 1-N-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine is Nc1cc(C(F)(F)F)ccc1NCc1cccc(Cl)c1.
What is the InChIKey of 1-N-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine?
The InChIKey is GOZYTQYSAXARIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2/c15-11-3-1-2-9(6-11)8-20-13-5-4-10(7-12(13)19)14(16,17)18/h1-7,20H,8,19H2.
What are the key properties of 1-N-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine?
1-N-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine has a molecular weight of 300.71 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 62537577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).