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

C14H13BrF2N2O — CID 82858182

IUPAC1-N-(4-bromo-3-methoxyphenyl)-2-(difluoromethyl)benzene-1,4-diamine
SMILESCOc1cc(Nc2ccc(N)cc2C(F)F)ccc1Br
InChIInChI=1S/C14H13BrF2N2O/c1-20-13-7-9(3-4-11(13)15)19-12-5-2-8(18)6-10(12)14(16)17/h2-7,14,19H,18H2,1H3
InChIKeyGNAIQXMZVPGOSP-UHFFFAOYSA-N
MW343.17 g/mol
LogP4.72
Rot. Bonds4

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

1-N-(4-bromo-3-methoxyphenyl)-2-(difluoromethyl)benzene-1,4-diamine (PubChem CID 82858182) has the molecular formula C14H13BrF2N2O and a molecular weight of 343.17 g/mol. Its IUPAC name is 1-N-(4-bromo-3-methoxyphenyl)-2-(difluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(4-bromo-3-methoxyphenyl)-2-(difluoromethyl)benzene-1,4-diamine
PubChem CID82858182
Molecular FormulaC14H13BrF2N2O
Molecular Weight343.17 g/mol
Exact Mass342.02
IUPAC Name1-N-(4-bromo-3-methoxyphenyl)-2-(difluoromethyl)benzene-1,4-diamine
SMILESCOc1cc(Nc2ccc(N)cc2C(F)F)ccc1Br
InChIInChI=1S/C14H13BrF2N2O/c1-20-13-7-9(3-4-11(13)15)19-12-5-2-8(18)6-10(12)14(16)17/h2-7,14,19H,18H2,1H3
InChIKeyGNAIQXMZVPGOSP-UHFFFAOYSA-N
XLogP4.72
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-(4-bromo-3-fluorophenyl)-2-(difluoromethyl)benzene-1,4-diamine
CID 65437443
4-N-(4-bromo-3-methoxyphenyl)benzene-1,4-diamine
CID 82857790
1-N-(2,6-dibromophenyl)-2-(difluoromethyl)benzene-1,4-diamine
CID 107596454
4-amino-2-(4-bromo-3-methoxyanilino)benzamide
CID 82858027
2-(difluoromethyl)-1-N-(4-fluoro-3-methylphenyl)benzene-1,4-diamine
CID 63735827
1-N-(3-bromo-5-methylphenyl)-2-(difluoromethyl)benzene-1,4-diamine
CID 107581784
1-N-(5-chloro-2-methoxyphenyl)-2-(difluoromethyl)benzene-1,4-diamine
CID 63750079
1-N-(4-bromo-3-methoxyphenyl)-3-fluorobenzene-1,2-diamine
CID 82858496
1-N-(3-chloro-4-fluorophenyl)-2-(difluoromethyl)benzene-1,4-diamine
CID 63750431
4-bromo-3-methoxyaniline;iron
CID 158491783
1-N-(5-bromo-3-pyridinyl)-2-(difluoromethyl)benzene-1,4-diamine
CID 114222223
1-N-(4-fluoro-3-methoxyphenyl)-2-methylbenzene-1,4-diamine
CID 114837165

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-bromo-3-methoxyphenyl)-2-(difluoromethyl)benzene-1,4-diamine?
The IUPAC name of 1-N-(4-bromo-3-methoxyphenyl)-2-(difluoromethyl)benzene-1,4-diamine (CID 82858182) is 1-N-(4-bromo-3-methoxyphenyl)-2-(difluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-(4-bromo-3-methoxyphenyl)-2-(difluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-(4-bromo-3-methoxyphenyl)-2-(difluoromethyl)benzene-1,4-diamine is COc1cc(Nc2ccc(N)cc2C(F)F)ccc1Br.
What is the InChIKey of 1-N-(4-bromo-3-methoxyphenyl)-2-(difluoromethyl)benzene-1,4-diamine?
The InChIKey is GNAIQXMZVPGOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF2N2O/c1-20-13-7-9(3-4-11(13)15)19-12-5-2-8(18)6-10(12)14(16)17/h2-7,14,19H,18H2,1H3.
What are the key properties of 1-N-(4-bromo-3-methoxyphenyl)-2-(difluoromethyl)benzene-1,4-diamine?
1-N-(4-bromo-3-methoxyphenyl)-2-(difluoromethyl)benzene-1,4-diamine has a molecular weight of 343.17 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-bromo-3-methoxyphenyl)-2-(difluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 82858182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).