4-N-(3-bromo-4-methylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine

C14H12BrF3N2 — CID 63406446

IUPAC4-N-(3-bromo-4-methylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCc1ccc(Nc2ccc(N)c(C(F)(F)F)c2)cc1Br
InChIInChI=1S/C14H12BrF3N2/c1-8-2-3-10(7-12(8)15)20-9-4-5-13(19)11(6-9)14(16,17)18/h2-7,20H,19H2,1H3
InChIKeyGJCOJTARKCGWTH-UHFFFAOYSA-N
MW345.16 g/mol
LogP5.10
Rot. Bonds2

About 4-N-(3-bromo-4-methylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine

4-N-(3-bromo-4-methylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 63406446) has the molecular formula C14H12BrF3N2 and a molecular weight of 345.16 g/mol. Its IUPAC name is 4-N-(3-bromo-4-methylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(3-bromo-4-methylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine
PubChem CID63406446
Molecular FormulaC14H12BrF3N2
Molecular Weight345.16 g/mol
Exact Mass344.01
IUPAC Name4-N-(3-bromo-4-methylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCc1ccc(Nc2ccc(N)c(C(F)(F)F)c2)cc1Br
InChIInChI=1S/C14H12BrF3N2/c1-8-2-3-10(7-12(8)15)20-9-4-5-13(19)11(6-9)14(16,17)18/h2-7,20H,19H2,1H3
InChIKeyGJCOJTARKCGWTH-UHFFFAOYSA-N
XLogP5.10
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.16
LogP ≤ 55.10
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

4-N-(4-bromo-2,6-dimethylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 65468688
4-N-(5-bromo-4-fluoro-2-methylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 107590965
4-N-(2,6-difluoro-3-methylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 82799662
4-N-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 29066986
4-N-(2-bromo-5-chlorophenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 81263721
3,4-bis[4-amino-3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
CID 169099220
4-N-(3-chloro-4-fluorophenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 29067548
4-N-(3-fluoro-4-methoxyphenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 43380714
4-N-(3-bromo-4-methylphenyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106771981
4-N-(2-bromo-6-chloro-4-fluorophenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 107609120
2-N-(3-bromo-4-methylphenyl)benzene-1,2-diamine
CID 63333214
4-N-(3-bromo-4-methylphenyl)-1-N-methylbenzene-1,4-diamine
CID 117027243

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromo-4-methylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 4-N-(3-bromo-4-methylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine (CID 63406446) is 4-N-(3-bromo-4-methylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(3-bromo-4-methylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(3-bromo-4-methylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine is Cc1ccc(Nc2ccc(N)c(C(F)(F)F)c2)cc1Br.
What is the InChIKey of 4-N-(3-bromo-4-methylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is GJCOJTARKCGWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3N2/c1-8-2-3-10(7-12(8)15)20-9-4-5-13(19)11(6-9)14(16,17)18/h2-7,20H,19H2,1H3.
What are the key properties of 4-N-(3-bromo-4-methylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine?
4-N-(3-bromo-4-methylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 345.16 g/mol, XLogP of 5.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromo-4-methylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 63406446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).