1-[1-chloro-2-(2-nitrophenyl)ethyl]-2,3-difluorobenzene

C14H10ClF2NO2 — CID 63017760

IUPAC1-[1-chloro-2-(2-nitrophenyl)ethyl]-2,3-difluorobenzene
SMILESO=[N+]([O-])c1ccccc1CC(Cl)c1cccc(F)c1F
InChIInChI=1S/C14H10ClF2NO2/c15-11(10-5-3-6-12(16)14(10)17)8-9-4-1-2-7-13(9)18(19)20/h1-7,11H,8H2
InChIKeyOAZSQPFEQAUYRO-UHFFFAOYSA-N
MW297.69 g/mol
LogP4.40
Rot. Bonds4

About 1-[1-chloro-2-(2-nitrophenyl)ethyl]-2,3-difluorobenzene

1-[1-chloro-2-(2-nitrophenyl)ethyl]-2,3-difluorobenzene (PubChem CID 63017760) has the molecular formula C14H10ClF2NO2 and a molecular weight of 297.69 g/mol. Its IUPAC name is 1-[1-chloro-2-(2-nitrophenyl)ethyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[1-chloro-2-(2-nitrophenyl)ethyl]-2,3-difluorobenzene
PubChem CID63017760
Molecular FormulaC14H10ClF2NO2
Molecular Weight297.69 g/mol
Exact Mass297.04
IUPAC Name1-[1-chloro-2-(2-nitrophenyl)ethyl]-2,3-difluorobenzene
SMILESO=[N+]([O-])c1ccccc1CC(Cl)c1cccc(F)c1F
InChIInChI=1S/C14H10ClF2NO2/c15-11(10-5-3-6-12(16)14(10)17)8-9-4-1-2-7-13(9)18(19)20/h1-7,11H,8H2
InChIKeyOAZSQPFEQAUYRO-UHFFFAOYSA-N
XLogP4.40
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.69
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[1-chloro-2-(2-nitrophenyl)ethyl]-2,3-difluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2-bromophenyl)-2-chloroethyl]-2-nitrobenzene
CID 63519874
1,4-dichloro-2-[1-chloro-2-(2-nitrophenyl)ethyl]benzene
CID 63519709
1-(2-fluorophenyl)-3-(2-nitrophenyl)propan-2-amine
CID 65017800
2-chloro-1-[1-chloro-2-(2-nitrophenyl)ethyl]-4-methylbenzene
CID 106863723
1-(2,2-difluoroethyl)-2-nitrobenzene
CID 142566464
1-(2-fluoro-3-methylphenyl)-N-methyl-2-(2-nitrophenyl)ethanamine
CID 81481100
1,2-bis(2-nitrophenyl)ethanamine
CID 145318541
2-bromo-5-[1-chloro-2-(2-nitrophenyl)ethyl]furan
CID 63017384
1-[1-bromo-2-(2-nitrophenyl)ethyl]-3-chloro-2-methylbenzene
CID 107099933
1-(2,2-dibromoethyl)-2-nitrobenzene
CID 3803942
2-[1-bromo-2-(2-nitrophenyl)ethyl]-1-fluoro-4-methylbenzene
CID 63542399
4-[1-bromo-2-(2-nitrophenyl)ethyl]-1,2-difluorobenzene
CID 63018155

Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-2-(2-nitrophenyl)ethyl]-2,3-difluorobenzene?
The IUPAC name of 1-[1-chloro-2-(2-nitrophenyl)ethyl]-2,3-difluorobenzene (CID 63017760) is 1-[1-chloro-2-(2-nitrophenyl)ethyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-[1-chloro-2-(2-nitrophenyl)ethyl]-2,3-difluorobenzene?
The canonical SMILES for 1-[1-chloro-2-(2-nitrophenyl)ethyl]-2,3-difluorobenzene is O=[N+]([O-])c1ccccc1CC(Cl)c1cccc(F)c1F.
What is the InChIKey of 1-[1-chloro-2-(2-nitrophenyl)ethyl]-2,3-difluorobenzene?
The InChIKey is OAZSQPFEQAUYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF2NO2/c15-11(10-5-3-6-12(16)14(10)17)8-9-4-1-2-7-13(9)18(19)20/h1-7,11H,8H2.
What are the key properties of 1-[1-chloro-2-(2-nitrophenyl)ethyl]-2,3-difluorobenzene?
1-[1-chloro-2-(2-nitrophenyl)ethyl]-2,3-difluorobenzene has a molecular weight of 297.69 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-2-(2-nitrophenyl)ethyl]-2,3-difluorobenzene is sourced from PubChem (CID 63017760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).