3-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylbenzene-1,3-diamine

C14H12ClF3N2 — CID 63401990

IUPAC3-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylbenzene-1,3-diamine
SMILESCc1ccc(N)cc1Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H12ClF3N2/c1-8-2-4-10(19)7-13(8)20-12-5-3-9(15)6-11(12)14(16,17)18/h2-7,20H,19H2,1H3
InChIKeyYWGIZKCQGAAALD-UHFFFAOYSA-N
MW300.71 g/mol
LogP4.99
Rot. Bonds2

About 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylbenzene-1,3-diamine

3-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylbenzene-1,3-diamine (PubChem CID 63401990) has the molecular formula C14H12ClF3N2 and a molecular weight of 300.71 g/mol. Its IUPAC name is 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylbenzene-1,3-diamine
PubChem CID63401990
Molecular FormulaC14H12ClF3N2
Molecular Weight300.71 g/mol
Exact Mass300.06
IUPAC Name3-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylbenzene-1,3-diamine
SMILESCc1ccc(N)cc1Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H12ClF3N2/c1-8-2-4-10(19)7-13(8)20-12-5-3-9(15)6-11(12)14(16,17)18/h2-7,20H,19H2,1H3
InChIKeyYWGIZKCQGAAALD-UHFFFAOYSA-N
XLogP4.99
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.71
LogP ≤ 54.99
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-(5-chloro-2-methylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 63403125
2-chloro-4-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylbenzene-1,4-diamine
CID 115554494
3-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-phenylbenzene-1,3-diamine
CID 67733046
1-N-(5-chloro-2-methylphenyl)benzene-1,2,4-triamine
CID 54794972
1-N-(5-bromo-4-fluoro-2-methylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 107590972
1-N-[4-chloro-2-(trifluoromethyl)phenyl]-2,6-difluorobenzene-1,4-diamine
CID 63402036
4-methyl-3-N-(2,3,4-trifluorophenyl)benzene-1,3-diamine
CID 62590138
1-N-(2-chloro-6-methylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 66253555
4-chloro-1-N-(5-chloro-2-methylphenyl)benzene-1,2-diamine
CID 29067539
4-chloro-2-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 115469106
3-N-(2,5-difluorophenyl)-4-methylbenzene-1,3-diamine
CID 55091161
5-N-[4-chloro-2-(trifluoromethyl)phenyl]pyridine-3,5-diamine
CID 104532239

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylbenzene-1,3-diamine (CID 63401990) is 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylbenzene-1,3-diamine is Cc1ccc(N)cc1Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylbenzene-1,3-diamine?
The InChIKey is YWGIZKCQGAAALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2/c1-8-2-4-10(19)7-13(8)20-12-5-3-9(15)6-11(12)14(16,17)18/h2-7,20H,19H2,1H3.
What are the key properties of 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylbenzene-1,3-diamine?
3-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylbenzene-1,3-diamine has a molecular weight of 300.71 g/mol, XLogP of 4.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylbenzene-1,3-diamine is sourced from PubChem (CID 63401990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).