3-chloro-1-N-(2,4-difluorophenyl)benzene-1,2-diamine

C12H9ClF2N2 — CID 104834051

IUPAC3-chloro-1-N-(2,4-difluorophenyl)benzene-1,2-diamine
SMILESNc1c(Cl)cccc1Nc1ccc(F)cc1F
InChIInChI=1S/C12H9ClF2N2/c13-8-2-1-3-11(12(8)16)17-10-5-4-7(14)6-9(10)15/h1-6,17H,16H2
InChIKeyNPJAIBIUHZUIAK-UHFFFAOYSA-N
MW254.67 g/mol
LogP3.94
Rot. Bonds2

About 3-chloro-1-N-(2,4-difluorophenyl)benzene-1,2-diamine

3-chloro-1-N-(2,4-difluorophenyl)benzene-1,2-diamine (PubChem CID 104834051) has the molecular formula C12H9ClF2N2 and a molecular weight of 254.67 g/mol. Its IUPAC name is 3-chloro-1-N-(2,4-difluorophenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-1-N-(2,4-difluorophenyl)benzene-1,2-diamine
PubChem CID104834051
Molecular FormulaC12H9ClF2N2
Molecular Weight254.67 g/mol
Exact Mass254.04
IUPAC Name3-chloro-1-N-(2,4-difluorophenyl)benzene-1,2-diamine
SMILESNc1c(Cl)cccc1Nc1ccc(F)cc1F
InChIInChI=1S/C12H9ClF2N2/c13-8-2-1-3-11(12(8)16)17-10-5-4-7(14)6-9(10)15/h1-6,17H,16H2
InChIKeyNPJAIBIUHZUIAK-UHFFFAOYSA-N
XLogP3.94
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 53.94
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

3-chloro-1-N-(2,4,5-trifluorophenyl)benzene-1,2-diamine
CID 104834471
2-chloro-6-(2,4-difluoroanilino)benzenecarbothioamide
CID 62501097
6-N-(3-chloro-2-methylphenyl)-4-N-(2,4-difluorophenyl)pyrimidine-4,5,6-triamine
CID 22545479
1-N-(2-chloro-4-fluorophenyl)-2-fluorobenzene-1,4-diamine
CID 29080215
3-chloro-1-N-(4-chlorophenyl)benzene-1,2-diamine
CID 104834042
1-N-(2-chlorophenyl)-2-fluorobenzene-1,4-diamine
CID 29067265
1-N-(2-bromo-3-chlorophenyl)-2-fluorobenzene-1,4-diamine
CID 103477514
3-chloro-1-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine
CID 113458519
4-N-(2,4-difluorophenyl)benzene-1,4-diamine
CID 4764057
1-N-(2-bromo-3-chlorophenyl)-3-chlorobenzene-1,2-diamine
CID 103477400
3-chloro-1-N-(2-iodophenyl)benzene-1,2-diamine
CID 104834035
N-(2-chlorophenyl)-2,5-difluoroaniline
CID 82536991

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-(2,4-difluorophenyl)benzene-1,2-diamine?
The IUPAC name of 3-chloro-1-N-(2,4-difluorophenyl)benzene-1,2-diamine (CID 104834051) is 3-chloro-1-N-(2,4-difluorophenyl)benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-1-N-(2,4-difluorophenyl)benzene-1,2-diamine?
The canonical SMILES for 3-chloro-1-N-(2,4-difluorophenyl)benzene-1,2-diamine is Nc1c(Cl)cccc1Nc1ccc(F)cc1F.
What is the InChIKey of 3-chloro-1-N-(2,4-difluorophenyl)benzene-1,2-diamine?
The InChIKey is NPJAIBIUHZUIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF2N2/c13-8-2-1-3-11(12(8)16)17-10-5-4-7(14)6-9(10)15/h1-6,17H,16H2.
What are the key properties of 3-chloro-1-N-(2,4-difluorophenyl)benzene-1,2-diamine?
3-chloro-1-N-(2,4-difluorophenyl)benzene-1,2-diamine has a molecular weight of 254.67 g/mol, XLogP of 3.94, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-N-(2,4-difluorophenyl)benzene-1,2-diamine is sourced from PubChem (CID 104834051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).