1-N-(5-chloro-2-fluorophenyl)-3,5-difluorobenzene-1,2-diamine

C12H8ClF3N2 — CID 115506596

IUPAC1-N-(5-chloro-2-fluorophenyl)-3,5-difluorobenzene-1,2-diamine
SMILESNc1c(F)cc(F)cc1Nc1cc(Cl)ccc1F
InChIInChI=1S/C12H8ClF3N2/c13-6-1-2-8(15)10(3-6)18-11-5-7(14)4-9(16)12(11)17/h1-5,18H,17H2
InChIKeyVKEVPBUYMRAQOR-UHFFFAOYSA-N
MW272.66 g/mol
LogP4.08
Rot. Bonds2

About 1-N-(5-chloro-2-fluorophenyl)-3,5-difluorobenzene-1,2-diamine

1-N-(5-chloro-2-fluorophenyl)-3,5-difluorobenzene-1,2-diamine (PubChem CID 115506596) has the molecular formula C12H8ClF3N2 and a molecular weight of 272.66 g/mol. Its IUPAC name is 1-N-(5-chloro-2-fluorophenyl)-3,5-difluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(5-chloro-2-fluorophenyl)-3,5-difluorobenzene-1,2-diamine
PubChem CID115506596
Molecular FormulaC12H8ClF3N2
Molecular Weight272.66 g/mol
Exact Mass272.03
IUPAC Name1-N-(5-chloro-2-fluorophenyl)-3,5-difluorobenzene-1,2-diamine
SMILESNc1c(F)cc(F)cc1Nc1cc(Cl)ccc1F
InChIInChI=1S/C12H8ClF3N2/c13-6-1-2-8(15)10(3-6)18-11-5-7(14)4-9(16)12(11)17/h1-5,18H,17H2
InChIKeyVKEVPBUYMRAQOR-UHFFFAOYSA-N
XLogP4.08
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.66
LogP ≤ 54.08
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-(5-chloro-2-fluorophenyl)-3-fluorobenzene-1,2-diamine
CID 60789569
3,5-difluoro-1-N-(4-fluoro-2-methylphenyl)benzene-1,2-diamine
CID 113325134
3,5-difluoro-1-N-(4-fluoro-2-iodophenyl)benzene-1,2-diamine
CID 113325343
N-(4-chlorophenyl)-2,5-difluoroaniline
CID 82536926
1-N-(5-chloro-2-fluorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589946
1-N-(4-tert-butylphenyl)-3,5-difluorobenzene-1,2-diamine
CID 115506512
1-N-(4-ethylphenyl)-3,5-difluorobenzene-1,2-diamine
CID 115506549
3,5-difluoro-1-N-(4-methoxyphenyl)benzene-1,2-diamine
CID 113325112
4-chloro-2-(2,3,5-trifluoroanilino)benzenecarbothioamide
CID 63093682
3,5-difluoro-1-N-thiophen-3-ylbenzene-1,2-diamine
CID 115507118
3,5-difluoro-1-N-(5-fluoropyrimidin-2-yl)benzene-1,2-diamine
CID 175981583
1-N-(3,5-dimethylphenyl)-3,5-difluorobenzene-1,2-diamine
CID 115506548

Frequently Asked Questions

What is the IUPAC name of 1-N-(5-chloro-2-fluorophenyl)-3,5-difluorobenzene-1,2-diamine?
The IUPAC name of 1-N-(5-chloro-2-fluorophenyl)-3,5-difluorobenzene-1,2-diamine (CID 115506596) is 1-N-(5-chloro-2-fluorophenyl)-3,5-difluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(5-chloro-2-fluorophenyl)-3,5-difluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-(5-chloro-2-fluorophenyl)-3,5-difluorobenzene-1,2-diamine is Nc1c(F)cc(F)cc1Nc1cc(Cl)ccc1F.
What is the InChIKey of 1-N-(5-chloro-2-fluorophenyl)-3,5-difluorobenzene-1,2-diamine?
The InChIKey is VKEVPBUYMRAQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2/c13-6-1-2-8(15)10(3-6)18-11-5-7(14)4-9(16)12(11)17/h1-5,18H,17H2.
What are the key properties of 1-N-(5-chloro-2-fluorophenyl)-3,5-difluorobenzene-1,2-diamine?
1-N-(5-chloro-2-fluorophenyl)-3,5-difluorobenzene-1,2-diamine has a molecular weight of 272.66 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5-chloro-2-fluorophenyl)-3,5-difluorobenzene-1,2-diamine is sourced from PubChem (CID 115506596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).