2-bromo-1-N-(3,4-difluorophenyl)-5-methanimidoyl-3-phosphanylbenzene-1,4-diamine

C13H11BrF2N3P — CID 177325842

IUPAC2-bromo-1-N-(3,4-difluorophenyl)-5-methanimidoyl-3-phosphanylbenzene-1,4-diamine
SMILES[H]/N=C/c1cc(Nc2ccc(F)c(F)c2)c(Br)c(P)c1N
InChIInChI=1S/C13H11BrF2N3P/c14-11-10(3-6(5-17)12(18)13(11)20)19-7-1-2-8(15)9(16)4-7/h1-5,17,19H,18,20H2/b17-5+
InChIKeyUCYPIHRKEOJSOM-YAXRCOADSA-N
MW358.13 g/mol
LogP3.55
Rot. Bonds3

About 2-bromo-1-N-(3,4-difluorophenyl)-5-methanimidoyl-3-phosphanylbenzene-1,4-diamine

2-bromo-1-N-(3,4-difluorophenyl)-5-methanimidoyl-3-phosphanylbenzene-1,4-diamine (PubChem CID 177325842) has the molecular formula C13H11BrF2N3P and a molecular weight of 358.13 g/mol. Its IUPAC name is 2-bromo-1-N-(3,4-difluorophenyl)-5-methanimidoyl-3-phosphanylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-bromo-1-N-(3,4-difluorophenyl)-5-methanimidoyl-3-phosphanylbenzene-1,4-diamine
PubChem CID177325842
Molecular FormulaC13H11BrF2N3P
Molecular Weight358.13 g/mol
Exact Mass356.98
IUPAC Name2-bromo-1-N-(3,4-difluorophenyl)-5-methanimidoyl-3-phosphanylbenzene-1,4-diamine
SMILES[H]/N=C/c1cc(Nc2ccc(F)c(F)c2)c(Br)c(P)c1N
InChIInChI=1S/C13H11BrF2N3P/c14-11-10(3-6(5-17)12(18)13(11)20)19-7-1-2-8(15)9(16)4-7/h1-5,17,19H,18,20H2/b17-5+
InChIKeyUCYPIHRKEOJSOM-YAXRCOADSA-N
XLogP3.55
TPSA61.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.13
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[3-bromo-4-(3,4-difluoroanilino)-2-fluoro-6-methanimidoylphenyl]-2,2-dimethylpropanamide
CID 171072319
5-bromo-N-(4-fluorophenyl)-2-methanimidoylaniline
CID 134405282
1-N-(3,4-difluorophenyl)-2-fluorobenzene-1,4-diamine
CID 29067140
1-N-(3,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63598167
4-methanimidoyl-3-N-(3-methylphenyl)benzene-1,3-diamine
CID 155713764
6-bromo-N-(3,4-difluorophenyl)-1H-indazol-5-amine
CID 155285119
(Z)-3-(3,4-difluoroanilino)prop-2-enimidamide
CID 142372312
4-methanimidoyl-3-N,6-dimethylbenzene-1,3-diamine
CID 146283933
3-bromo-8-N-(3,4-difluorophenyl)quinoline-5,8-diamine
CID 106948962
4-N-(2-chloro-5-fluoropyrimidin-4-yl)-2-methanimidoylbenzene-1,4-diamine
CID 144828615
5-bromo-2-N-(3,4-difluorophenyl)pyridine-2,3-diamine
CID 61228857
4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide
CID 63081330

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-N-(3,4-difluorophenyl)-5-methanimidoyl-3-phosphanylbenzene-1,4-diamine?
The IUPAC name of 2-bromo-1-N-(3,4-difluorophenyl)-5-methanimidoyl-3-phosphanylbenzene-1,4-diamine (CID 177325842) is 2-bromo-1-N-(3,4-difluorophenyl)-5-methanimidoyl-3-phosphanylbenzene-1,4-diamine.
What is the SMILES notation for 2-bromo-1-N-(3,4-difluorophenyl)-5-methanimidoyl-3-phosphanylbenzene-1,4-diamine?
The canonical SMILES for 2-bromo-1-N-(3,4-difluorophenyl)-5-methanimidoyl-3-phosphanylbenzene-1,4-diamine is [H]/N=C/c1cc(Nc2ccc(F)c(F)c2)c(Br)c(P)c1N.
What is the InChIKey of 2-bromo-1-N-(3,4-difluorophenyl)-5-methanimidoyl-3-phosphanylbenzene-1,4-diamine?
The InChIKey is UCYPIHRKEOJSOM-YAXRCOADSA-N. The full InChI is InChI=1S/C13H11BrF2N3P/c14-11-10(3-6(5-17)12(18)13(11)20)19-7-1-2-8(15)9(16)4-7/h1-5,17,19H,18,20H2/b17-5+.
What are the key properties of 2-bromo-1-N-(3,4-difluorophenyl)-5-methanimidoyl-3-phosphanylbenzene-1,4-diamine?
2-bromo-1-N-(3,4-difluorophenyl)-5-methanimidoyl-3-phosphanylbenzene-1,4-diamine has a molecular weight of 358.13 g/mol, XLogP of 3.55, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-N-(3,4-difluorophenyl)-5-methanimidoyl-3-phosphanylbenzene-1,4-diamine is sourced from PubChem (CID 177325842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).