1-N-(3-bromo-5-methylphenyl)-2-(difluoromethyl)benzene-1,4-diamine

C14H13BrF2N2 — CID 107581784

IUPAC1-N-(3-bromo-5-methylphenyl)-2-(difluoromethyl)benzene-1,4-diamine
SMILESCc1cc(Br)cc(Nc2ccc(N)cc2C(F)F)c1
InChIInChI=1S/C14H13BrF2N2/c1-8-4-9(15)6-11(5-8)19-13-3-2-10(18)7-12(13)14(16)17/h2-7,14,19H,18H2,1H3
InChIKeyJMFXADQIMIHJIP-UHFFFAOYSA-N
MW327.17 g/mol
LogP5.02
Rot. Bonds3

About 1-N-(3-bromo-5-methylphenyl)-2-(difluoromethyl)benzene-1,4-diamine

1-N-(3-bromo-5-methylphenyl)-2-(difluoromethyl)benzene-1,4-diamine (PubChem CID 107581784) has the molecular formula C14H13BrF2N2 and a molecular weight of 327.17 g/mol. Its IUPAC name is 1-N-(3-bromo-5-methylphenyl)-2-(difluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(3-bromo-5-methylphenyl)-2-(difluoromethyl)benzene-1,4-diamine
PubChem CID107581784
Molecular FormulaC14H13BrF2N2
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Name1-N-(3-bromo-5-methylphenyl)-2-(difluoromethyl)benzene-1,4-diamine
SMILESCc1cc(Br)cc(Nc2ccc(N)cc2C(F)F)c1
InChIInChI=1S/C14H13BrF2N2/c1-8-4-9(15)6-11(5-8)19-13-3-2-10(18)7-12(13)14(16)17/h2-7,14,19H,18H2,1H3
InChIKeyJMFXADQIMIHJIP-UHFFFAOYSA-N
XLogP5.02
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.17
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-N-(3-bromo-5-methylphenyl)-2-(difluoromethyl)benzene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-(5-bromo-3-pyridinyl)-2-(difluoromethyl)benzene-1,4-diamine
CID 114222223
1-N-(2,6-dibromophenyl)-2-(difluoromethyl)benzene-1,4-diamine
CID 107596454
1-N-(4-bromo-3-fluorophenyl)-2-(difluoromethyl)benzene-1,4-diamine
CID 65437443
2-(difluoromethyl)-1-N-(2,4-dimethylphenyl)benzene-1,4-diamine
CID 55231380
2-(difluoromethyl)-1-N-(4-fluoro-3-methylphenyl)benzene-1,4-diamine
CID 63735827
1-N-(4-bromo-3-methoxyphenyl)-2-(difluoromethyl)benzene-1,4-diamine
CID 82858182
4-amino-2-(3-bromo-5-methylanilino)benzoic acid
CID 107577656
2-N-(3-bromo-5-methylphenyl)benzene-1,2-diamine
CID 107581799
1-N-(3-chloro-4-fluorophenyl)-2-(difluoromethyl)benzene-1,4-diamine
CID 63750431
2-(difluoromethyl)-1-N-(2,6-difluorophenyl)benzene-1,4-diamine
CID 63748294
1-N-(2,6-dichlorophenyl)-2-(difluoromethyl)benzene-1,4-diamine
CID 65469470
3-[4-amino-2-(difluoromethyl)anilino]-4-methylbenzonitrile
CID 63734977

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-bromo-5-methylphenyl)-2-(difluoromethyl)benzene-1,4-diamine?
The IUPAC name of 1-N-(3-bromo-5-methylphenyl)-2-(difluoromethyl)benzene-1,4-diamine (CID 107581784) is 1-N-(3-bromo-5-methylphenyl)-2-(difluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-(3-bromo-5-methylphenyl)-2-(difluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-(3-bromo-5-methylphenyl)-2-(difluoromethyl)benzene-1,4-diamine is Cc1cc(Br)cc(Nc2ccc(N)cc2C(F)F)c1.
What is the InChIKey of 1-N-(3-bromo-5-methylphenyl)-2-(difluoromethyl)benzene-1,4-diamine?
The InChIKey is JMFXADQIMIHJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF2N2/c1-8-4-9(15)6-11(5-8)19-13-3-2-10(18)7-12(13)14(16)17/h2-7,14,19H,18H2,1H3.
What are the key properties of 1-N-(3-bromo-5-methylphenyl)-2-(difluoromethyl)benzene-1,4-diamine?
1-N-(3-bromo-5-methylphenyl)-2-(difluoromethyl)benzene-1,4-diamine has a molecular weight of 327.17 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-bromo-5-methylphenyl)-2-(difluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 107581784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).