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

C12H10BrF2N3 — CID 114222223

IUPAC1-N-(5-bromo-3-pyridinyl)-2-(difluoromethyl)benzene-1,4-diamine
SMILESNc1ccc(Nc2cncc(Br)c2)c(C(F)F)c1
InChIInChI=1S/C12H10BrF2N3/c13-7-3-9(6-17-5-7)18-11-2-1-8(16)4-10(11)12(14)15/h1-6,12,18H,16H2
InChIKeyOKASTLAUGCNEDZ-UHFFFAOYSA-N
MW314.13 g/mol
LogP4.11
Rot. Bonds3

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

1-N-(5-bromo-3-pyridinyl)-2-(difluoromethyl)benzene-1,4-diamine (PubChem CID 114222223) has the molecular formula C12H10BrF2N3 and a molecular weight of 314.13 g/mol. Its IUPAC name is 1-N-(5-bromo-3-pyridinyl)-2-(difluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(5-bromo-3-pyridinyl)-2-(difluoromethyl)benzene-1,4-diamine
PubChem CID114222223
Molecular FormulaC12H10BrF2N3
Molecular Weight314.13 g/mol
Exact Mass313.00
IUPAC Name1-N-(5-bromo-3-pyridinyl)-2-(difluoromethyl)benzene-1,4-diamine
SMILESNc1ccc(Nc2cncc(Br)c2)c(C(F)F)c1
InChIInChI=1S/C12H10BrF2N3/c13-7-3-9(6-17-5-7)18-11-2-1-8(16)4-10(11)12(14)15/h1-6,12,18H,16H2
InChIKeyOKASTLAUGCNEDZ-UHFFFAOYSA-N
XLogP4.11
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 54.11
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-(3-bromo-5-methylphenyl)-2-(difluoromethyl)benzene-1,4-diamine
CID 107581784
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
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
5-bromo-N-[2-(difluoromethoxy)phenyl]pyridin-3-amine
CID 104531433
5-bromo-N-(2,5-dibromophenyl)pyridin-3-amine
CID 104531609
1-N-(2,6-dichlorophenyl)-2-(difluoromethyl)benzene-1,4-diamine
CID 65469470
2-(difluoromethyl)-1-N-(2,4-dimethylphenyl)benzene-1,4-diamine
CID 55231380
N-[2-(4-aminophenyl)ethyl]-5-bromopyridin-3-amine
CID 114194215
1-N-[(3-bromophenyl)methyl]-2-(difluoromethyl)benzene-1,4-diamine
CID 63734257
5-bromo-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyridin-3-amine
CID 113423559

Frequently Asked Questions

What is the IUPAC name of 1-N-(5-bromo-3-pyridinyl)-2-(difluoromethyl)benzene-1,4-diamine?
The IUPAC name of 1-N-(5-bromo-3-pyridinyl)-2-(difluoromethyl)benzene-1,4-diamine (CID 114222223) is 1-N-(5-bromo-3-pyridinyl)-2-(difluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-(5-bromo-3-pyridinyl)-2-(difluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-(5-bromo-3-pyridinyl)-2-(difluoromethyl)benzene-1,4-diamine is Nc1ccc(Nc2cncc(Br)c2)c(C(F)F)c1.
What is the InChIKey of 1-N-(5-bromo-3-pyridinyl)-2-(difluoromethyl)benzene-1,4-diamine?
The InChIKey is OKASTLAUGCNEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF2N3/c13-7-3-9(6-17-5-7)18-11-2-1-8(16)4-10(11)12(14)15/h1-6,12,18H,16H2.
What are the key properties of 1-N-(5-bromo-3-pyridinyl)-2-(difluoromethyl)benzene-1,4-diamine?
1-N-(5-bromo-3-pyridinyl)-2-(difluoromethyl)benzene-1,4-diamine has a molecular weight of 314.13 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5-bromo-3-pyridinyl)-2-(difluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 114222223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).