2-chloro-4-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylbenzene-1,4-diamine

C14H11Cl2F3N2 — CID 115554494

IUPAC2-chloro-4-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylbenzene-1,4-diamine
SMILESCc1cc(N)c(Cl)cc1Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H11Cl2F3N2/c1-7-4-11(20)10(16)6-13(7)21-12-3-2-8(15)5-9(12)14(17,18)19/h2-6,21H,20H2,1H3
InChIKeyLLNWZLPATKOAQB-UHFFFAOYSA-N
MW335.16 g/mol
LogP5.65
Rot. Bonds2

About 2-chloro-4-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylbenzene-1,4-diamine

2-chloro-4-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylbenzene-1,4-diamine (PubChem CID 115554494) has the molecular formula C14H11Cl2F3N2 and a molecular weight of 335.16 g/mol. Its IUPAC name is 2-chloro-4-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-4-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylbenzene-1,4-diamine
PubChem CID115554494
Molecular FormulaC14H11Cl2F3N2
Molecular Weight335.16 g/mol
Exact Mass334.03
IUPAC Name2-chloro-4-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylbenzene-1,4-diamine
SMILESCc1cc(N)c(Cl)cc1Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H11Cl2F3N2/c1-7-4-11(20)10(16)6-13(7)21-12-3-2-8(15)5-9(12)14(17,18)19/h2-6,21H,20H2,1H3
InChIKeyLLNWZLPATKOAQB-UHFFFAOYSA-N
XLogP5.65
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.16
LogP ≤ 55.65
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

3-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylbenzene-1,3-diamine
CID 63401990
2-chloro-4-N-(5-chloro-2-methylphenyl)-5-methylbenzene-1,4-diamine
CID 115554524
1-N-(5-chloro-2-methylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 63403125
2-chloro-4-N-(2-fluoro-4-methylphenyl)-5-methylbenzene-1,4-diamine
CID 115554521
1-N-[4-chloro-2-(trifluoromethyl)phenyl]-2,6-difluorobenzene-1,4-diamine
CID 63402036
4-N-(5-bromo-2-methylphenyl)-2-chloro-5-methylbenzene-1,4-diamine
CID 115554624
4-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 79916848
1-N-(5-bromo-4-fluoro-2-methylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 107590972
2-chloro-4-N-[1-(2,4-dichlorophenyl)ethyl]-5-methylbenzene-1,4-diamine
CID 115554408
4-chloro-2-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 115469106
4-chloro-1-N-(5-chloro-2-methylphenyl)benzene-1,2-diamine
CID 29067539
2-chloro-4-N-(2,6-dichloro-4-fluorophenyl)-5-methylbenzene-1,4-diamine
CID 83076284

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylbenzene-1,4-diamine?
The IUPAC name of 2-chloro-4-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylbenzene-1,4-diamine (CID 115554494) is 2-chloro-4-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylbenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-4-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylbenzene-1,4-diamine?
The canonical SMILES for 2-chloro-4-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylbenzene-1,4-diamine is Cc1cc(N)c(Cl)cc1Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 2-chloro-4-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylbenzene-1,4-diamine?
The InChIKey is LLNWZLPATKOAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2F3N2/c1-7-4-11(20)10(16)6-13(7)21-12-3-2-8(15)5-9(12)14(17,18)19/h2-6,21H,20H2,1H3.
What are the key properties of 2-chloro-4-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylbenzene-1,4-diamine?
2-chloro-4-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylbenzene-1,4-diamine has a molecular weight of 335.16 g/mol, XLogP of 5.65, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylbenzene-1,4-diamine is sourced from PubChem (CID 115554494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).