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

C13H10BrF3N2 — CID 65437443

IUPAC1-N-(4-bromo-3-fluorophenyl)-2-(difluoromethyl)benzene-1,4-diamine
SMILESNc1ccc(Nc2ccc(Br)c(F)c2)c(C(F)F)c1
InChIInChI=1S/C13H10BrF3N2/c14-10-3-2-8(6-11(10)15)19-12-4-1-7(18)5-9(12)13(16)17/h1-6,13,19H,18H2
InChIKeyZQCRRZBWZQWCKW-UHFFFAOYSA-N
MW331.14 g/mol
LogP4.85
Rot. Bonds3

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

1-N-(4-bromo-3-fluorophenyl)-2-(difluoromethyl)benzene-1,4-diamine (PubChem CID 65437443) has the molecular formula C13H10BrF3N2 and a molecular weight of 331.14 g/mol. Its IUPAC name is 1-N-(4-bromo-3-fluorophenyl)-2-(difluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(4-bromo-3-fluorophenyl)-2-(difluoromethyl)benzene-1,4-diamine
PubChem CID65437443
Molecular FormulaC13H10BrF3N2
Molecular Weight331.14 g/mol
Exact Mass330.00
IUPAC Name1-N-(4-bromo-3-fluorophenyl)-2-(difluoromethyl)benzene-1,4-diamine
SMILESNc1ccc(Nc2ccc(Br)c(F)c2)c(C(F)F)c1
InChIInChI=1S/C13H10BrF3N2/c14-10-3-2-8(6-11(10)15)19-12-4-1-7(18)5-9(12)13(16)17/h1-6,13,19H,18H2
InChIKeyZQCRRZBWZQWCKW-UHFFFAOYSA-N
XLogP4.85
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.14
LogP ≤ 54.85
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-(4-bromo-3-methoxyphenyl)-2-(difluoromethyl)benzene-1,4-diamine
CID 82858182
2-(difluoromethyl)-1-N-(4-fluoro-3-methylphenyl)benzene-1,4-diamine
CID 63735827
1-N-(3-chloro-4-fluorophenyl)-2-(difluoromethyl)benzene-1,4-diamine
CID 63750431
1-N-(2,6-dibromophenyl)-2-(difluoromethyl)benzene-1,4-diamine
CID 107596454
1-N-(3-bromo-5-methylphenyl)-2-(difluoromethyl)benzene-1,4-diamine
CID 107581784
2-(difluoromethyl)-1-N-(2,6-difluorophenyl)benzene-1,4-diamine
CID 63748294
1-N-(5-bromo-3-pyridinyl)-2-(difluoromethyl)benzene-1,4-diamine
CID 114222223
1-N-(3,4-difluorophenyl)-2-fluorobenzene-1,4-diamine
CID 29067140
1-N-(2,6-dichlorophenyl)-2-(difluoromethyl)benzene-1,4-diamine
CID 65469470
1-N-(4-bromo-3-fluorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 65435093
2-(difluoromethyl)-1-N-(2,4-dimethylphenyl)benzene-1,4-diamine
CID 55231380
1-N-(4-bromo-3-fluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 66078253

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-bromo-3-fluorophenyl)-2-(difluoromethyl)benzene-1,4-diamine?
The IUPAC name of 1-N-(4-bromo-3-fluorophenyl)-2-(difluoromethyl)benzene-1,4-diamine (CID 65437443) is 1-N-(4-bromo-3-fluorophenyl)-2-(difluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-(4-bromo-3-fluorophenyl)-2-(difluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-(4-bromo-3-fluorophenyl)-2-(difluoromethyl)benzene-1,4-diamine is Nc1ccc(Nc2ccc(Br)c(F)c2)c(C(F)F)c1.
What is the InChIKey of 1-N-(4-bromo-3-fluorophenyl)-2-(difluoromethyl)benzene-1,4-diamine?
The InChIKey is ZQCRRZBWZQWCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N2/c14-10-3-2-8(6-11(10)15)19-12-4-1-7(18)5-9(12)13(16)17/h1-6,13,19H,18H2.
What are the key properties of 1-N-(4-bromo-3-fluorophenyl)-2-(difluoromethyl)benzene-1,4-diamine?
1-N-(4-bromo-3-fluorophenyl)-2-(difluoromethyl)benzene-1,4-diamine has a molecular weight of 331.14 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-bromo-3-fluorophenyl)-2-(difluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 65437443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).