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

C14H12BrF3N2 — CID 29066652

IUPAC1-N-(4-bromo-2-methylphenyl)-4-(trifluoromethyl)benzene-1,2-diamine
SMILESCc1cc(Br)ccc1Nc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C14H12BrF3N2/c1-8-6-10(15)3-5-12(8)20-13-4-2-9(7-11(13)19)14(16,17)18/h2-7,20H,19H2,1H3
InChIKeyBLAMWENIRRNORX-UHFFFAOYSA-N
MW345.16 g/mol
LogP5.10
Rot. Bonds2

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

1-N-(4-bromo-2-methylphenyl)-4-(trifluoromethyl)benzene-1,2-diamine (PubChem CID 29066652) has the molecular formula C14H12BrF3N2 and a molecular weight of 345.16 g/mol. Its IUPAC name is 1-N-(4-bromo-2-methylphenyl)-4-(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-bromo-2-methylphenyl)-4-(trifluoromethyl)benzene-1,2-diamine
PubChem CID29066652
Molecular FormulaC14H12BrF3N2
Molecular Weight345.16 g/mol
Exact Mass344.01
IUPAC Name1-N-(4-bromo-2-methylphenyl)-4-(trifluoromethyl)benzene-1,2-diamine
SMILESCc1cc(Br)ccc1Nc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C14H12BrF3N2/c1-8-6-10(15)3-5-12(8)20-13-4-2-9(7-11(13)19)14(16,17)18/h2-7,20H,19H2,1H3
InChIKeyBLAMWENIRRNORX-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-bromo-1-N-[4-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 29066934
4-bromo-1-N-(4-fluoro-2-methylphenyl)benzene-1,2-diamine
CID 29067383
1-N-(4-bromo-2-methylphenyl)-4-chlorobenzene-1,2-diamine
CID 29066657
2-(4-bromo-2-methylanilino)-4-(trifluoromethyl)benzoic acid
CID 155452295
2-N-(4-bromo-2-methylphenyl)benzene-1,2-diamine
CID 18404976
1-N-(2-fluoro-4-methylphenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 29067499
4-iodo-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 66480127
1-N-(4-bromo-2-methylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 66077776
4-bromo-1-N-(4-bromo-2,6-dimethylphenyl)benzene-1,2-diamine
CID 65467148
1-N-(4-bromo-3-fluorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 65435093
1-N-(2-chloro-6-methylphenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 66253362
4-bromo-2-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 65342953

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-bromo-2-methylphenyl)-4-(trifluoromethyl)benzene-1,2-diamine?
The IUPAC name of 1-N-(4-bromo-2-methylphenyl)-4-(trifluoromethyl)benzene-1,2-diamine (CID 29066652) is 1-N-(4-bromo-2-methylphenyl)-4-(trifluoromethyl)benzene-1,2-diamine.
What is the SMILES notation for 1-N-(4-bromo-2-methylphenyl)-4-(trifluoromethyl)benzene-1,2-diamine?
The canonical SMILES for 1-N-(4-bromo-2-methylphenyl)-4-(trifluoromethyl)benzene-1,2-diamine is Cc1cc(Br)ccc1Nc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 1-N-(4-bromo-2-methylphenyl)-4-(trifluoromethyl)benzene-1,2-diamine?
The InChIKey is BLAMWENIRRNORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3N2/c1-8-6-10(15)3-5-12(8)20-13-4-2-9(7-11(13)19)14(16,17)18/h2-7,20H,19H2,1H3.
What are the key properties of 1-N-(4-bromo-2-methylphenyl)-4-(trifluoromethyl)benzene-1,2-diamine?
1-N-(4-bromo-2-methylphenyl)-4-(trifluoromethyl)benzene-1,2-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 1-N-(4-bromo-2-methylphenyl)-4-(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 29066652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).