3-chloro-1-N-(2,4,5-trifluorophenyl)benzene-1,2-diamine

C12H8ClF3N2 — CID 104834471

IUPAC3-chloro-1-N-(2,4,5-trifluorophenyl)benzene-1,2-diamine
SMILESNc1c(Cl)cccc1Nc1cc(F)c(F)cc1F
InChIInChI=1S/C12H8ClF3N2/c13-6-2-1-3-10(12(6)17)18-11-5-8(15)7(14)4-9(11)16/h1-5,18H,17H2
InChIKeyTZZPXQWJHXUBTD-UHFFFAOYSA-N
MW272.66 g/mol
LogP4.08
Rot. Bonds2

About 3-chloro-1-N-(2,4,5-trifluorophenyl)benzene-1,2-diamine

3-chloro-1-N-(2,4,5-trifluorophenyl)benzene-1,2-diamine (PubChem CID 104834471) has the molecular formula C12H8ClF3N2 and a molecular weight of 272.66 g/mol. Its IUPAC name is 3-chloro-1-N-(2,4,5-trifluorophenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-1-N-(2,4,5-trifluorophenyl)benzene-1,2-diamine
PubChem CID104834471
Molecular FormulaC12H8ClF3N2
Molecular Weight272.66 g/mol
Exact Mass272.03
IUPAC Name3-chloro-1-N-(2,4,5-trifluorophenyl)benzene-1,2-diamine
SMILESNc1c(Cl)cccc1Nc1cc(F)c(F)cc1F
InChIInChI=1S/C12H8ClF3N2/c13-6-2-1-3-10(12(6)17)18-11-5-8(15)7(14)4-9(11)16/h1-5,18H,17H2
InChIKeyTZZPXQWJHXUBTD-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'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-N-(2,4-difluorophenyl)benzene-1,2-diamine
CID 104834051
3-chloro-1-N-(4-chlorophenyl)benzene-1,2-diamine
CID 104834042
1-N-(5-chloro-2-fluorophenyl)-3-fluorobenzene-1,2-diamine
CID 60789569
3-chloro-1-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine
CID 113458519
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
3-chloro-1-N-(2,3-dimethylphenyl)benzene-1,2-diamine
CID 104834056
1-N-(2-chlorophenyl)-2-fluorobenzene-1,4-diamine
CID 29067265
3-chloro-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 104834692
1-N-(2-bromo-3-chlorophenyl)-2-fluorobenzene-1,4-diamine
CID 103477514
3-chloro-1-N-[2-(dimethylamino)phenyl]benzene-1,2-diamine
CID 106759458
2-amino-3-(4-chloro-2-fluoroanilino)benzamide
CID 113332736

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-(2,4,5-trifluorophenyl)benzene-1,2-diamine?
The IUPAC name of 3-chloro-1-N-(2,4,5-trifluorophenyl)benzene-1,2-diamine (CID 104834471) is 3-chloro-1-N-(2,4,5-trifluorophenyl)benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-1-N-(2,4,5-trifluorophenyl)benzene-1,2-diamine?
The canonical SMILES for 3-chloro-1-N-(2,4,5-trifluorophenyl)benzene-1,2-diamine is Nc1c(Cl)cccc1Nc1cc(F)c(F)cc1F.
What is the InChIKey of 3-chloro-1-N-(2,4,5-trifluorophenyl)benzene-1,2-diamine?
The InChIKey is TZZPXQWJHXUBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2/c13-6-2-1-3-10(12(6)17)18-11-5-8(15)7(14)4-9(11)16/h1-5,18H,17H2.
What are the key properties of 3-chloro-1-N-(2,4,5-trifluorophenyl)benzene-1,2-diamine?
3-chloro-1-N-(2,4,5-trifluorophenyl)benzene-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 3-chloro-1-N-(2,4,5-trifluorophenyl)benzene-1,2-diamine is sourced from PubChem (CID 104834471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).