4-(2-chloropropyl)-1-fluoro-2-nitrobenzene

C9H9ClFNO2 — CID 82255524

IUPAC4-(2-chloropropyl)-1-fluoro-2-nitrobenzene
SMILESCC(Cl)Cc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9ClFNO2/c1-6(10)4-7-2-3-8(11)9(5-7)12(13)14/h2-3,5-6H,4H2,1H3
InChIKeyITTLBKCTRMWGND-UHFFFAOYSA-N
MW217.63 g/mol
LogP2.90
Rot. Bonds3

About 4-(2-chloropropyl)-1-fluoro-2-nitrobenzene

4-(2-chloropropyl)-1-fluoro-2-nitrobenzene (PubChem CID 82255524) has the molecular formula C9H9ClFNO2 and a molecular weight of 217.63 g/mol. Its IUPAC name is 4-(2-chloropropyl)-1-fluoro-2-nitrobenzene.

Molecular Properties

Compound Name4-(2-chloropropyl)-1-fluoro-2-nitrobenzene
PubChem CID82255524
Molecular FormulaC9H9ClFNO2
Molecular Weight217.63 g/mol
Exact Mass217.03
IUPAC Name4-(2-chloropropyl)-1-fluoro-2-nitrobenzene
SMILESCC(Cl)Cc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9ClFNO2/c1-6(10)4-7-2-3-8(11)9(5-7)12(13)14/h2-3,5-6H,4H2,1H3
InChIKeyITTLBKCTRMWGND-UHFFFAOYSA-N
XLogP2.90
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.63
LogP ≤ 52.90
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 4-(2-chloropropyl)-1-fluoro-2-nitrobenzene 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-fluoro-4-(isocyanomethyl)-2-nitrobenzene
CID 149135058
4-(2-bromo-2-methylpropyl)-1-fluoro-2-nitrobenzene
CID 82255130
2-(4-fluoro-3-nitrophenyl)ethanol
CID 11252405
2-(4-fluoro-3-nitrophenyl)ethanamine;hydrochloride
CID 178200982
4-amino-2-[(4-(18F)fluoro-3-nitrophenyl)methyl]-5-oxohexanoic acid
CID 58240601
2-amino-4-[(4-(19F)fluoro-3-nitrophenyl)methyl]pentanedioic acid
CID 44514147
1-(4-fluoro-3-nitrophenyl)ethanamine
CID 55283100
2-chloro-2-(4-fluoro-3-nitrophenyl)-N,N-dimethylethanamine
CID 82215444
4-(2-chloro-3-methylbutyl)-2-methyl-1-nitrobenzene
CID 63203092
N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43232414
N-(1-chloropropan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide
CID 106442002
1-fluoro-4-methylsulfanyl-2-nitrobenzene
CID 18509240

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloropropyl)-1-fluoro-2-nitrobenzene?
The IUPAC name of 4-(2-chloropropyl)-1-fluoro-2-nitrobenzene (CID 82255524) is 4-(2-chloropropyl)-1-fluoro-2-nitrobenzene.
What is the SMILES notation for 4-(2-chloropropyl)-1-fluoro-2-nitrobenzene?
The canonical SMILES for 4-(2-chloropropyl)-1-fluoro-2-nitrobenzene is CC(Cl)Cc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2-chloropropyl)-1-fluoro-2-nitrobenzene?
The InChIKey is ITTLBKCTRMWGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNO2/c1-6(10)4-7-2-3-8(11)9(5-7)12(13)14/h2-3,5-6H,4H2,1H3.
What are the key properties of 4-(2-chloropropyl)-1-fluoro-2-nitrobenzene?
4-(2-chloropropyl)-1-fluoro-2-nitrobenzene has a molecular weight of 217.63 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloropropyl)-1-fluoro-2-nitrobenzene is sourced from PubChem (CID 82255524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).