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

C12H8ClF3N2 — CID 113315585

IUPAC4-chloro-2-N-(2,3,4-trifluorophenyl)benzene-1,2-diamine
SMILESNc1ccc(Cl)cc1Nc1ccc(F)c(F)c1F
InChIInChI=1S/C12H8ClF3N2/c13-6-1-3-8(17)10(5-6)18-9-4-2-7(14)11(15)12(9)16/h1-5,18H,17H2
InChIKeyLMCJIMHWNSOISQ-UHFFFAOYSA-N
MW272.66 g/mol
LogP4.08
Rot. Bonds2

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

4-chloro-2-N-(2,3,4-trifluorophenyl)benzene-1,2-diamine (PubChem CID 113315585) has the molecular formula C12H8ClF3N2 and a molecular weight of 272.66 g/mol. Its IUPAC name is 4-chloro-2-N-(2,3,4-trifluorophenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-2-N-(2,3,4-trifluorophenyl)benzene-1,2-diamine
PubChem CID113315585
Molecular FormulaC12H8ClF3N2
Molecular Weight272.66 g/mol
Exact Mass272.03
IUPAC Name4-chloro-2-N-(2,3,4-trifluorophenyl)benzene-1,2-diamine
SMILESNc1ccc(Cl)cc1Nc1ccc(F)c(F)c1F
InChIInChI=1S/C12H8ClF3N2/c13-6-1-3-8(17)10(5-6)18-9-4-2-7(14)11(15)12(9)16/h1-5,18H,17H2
InChIKeyLMCJIMHWNSOISQ-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_2', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-5-iodo-2-N-(2,3,4-trifluorophenyl)benzene-1,2-diamine
CID 66100059
N-(4-chlorophenyl)-2,3,4-trifluoroaniline
CID 82536911
4-chloro-2-N-phenylbenzene-1,2-diamine
CID 526554
2-N-(2-bromo-4-chlorophenyl)-4-fluorobenzene-1,2-diamine
CID 81262967
5-chloro-2-(2,3,4-trifluoroanilino)benzonitrile
CID 55078330
4-chloro-2-N-(2-chloro-4-methylphenyl)benzene-1,2-diamine
CID 115468574
4-chloro-2-N-(2,4-dimethylphenyl)benzene-1,2-diamine
CID 115468556
4-chloro-2-N-[4-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 115468541
4-chloro-2-N-(4-fluoro-3-methylphenyl)benzene-1,2-diamine
CID 113315750
6-(trifluoromethyl)-4-N-(2,3,4-trifluorophenyl)pyridine-3,4-diamine
CID 106747202
N-(3-chloro-4-fluorophenyl)-2,3,4-trifluoroaniline
CID 82536183
3-amino-4-(2,3,4-trifluoroanilino)benzamide
CID 43448405

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-N-(2,3,4-trifluorophenyl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-2-N-(2,3,4-trifluorophenyl)benzene-1,2-diamine (CID 113315585) is 4-chloro-2-N-(2,3,4-trifluorophenyl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-2-N-(2,3,4-trifluorophenyl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-2-N-(2,3,4-trifluorophenyl)benzene-1,2-diamine is Nc1ccc(Cl)cc1Nc1ccc(F)c(F)c1F.
What is the InChIKey of 4-chloro-2-N-(2,3,4-trifluorophenyl)benzene-1,2-diamine?
The InChIKey is LMCJIMHWNSOISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2/c13-6-1-3-8(17)10(5-6)18-9-4-2-7(14)11(15)12(9)16/h1-5,18H,17H2.
What are the key properties of 4-chloro-2-N-(2,3,4-trifluorophenyl)benzene-1,2-diamine?
4-chloro-2-N-(2,3,4-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 4-chloro-2-N-(2,3,4-trifluorophenyl)benzene-1,2-diamine is sourced from PubChem (CID 113315585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).