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

C10H11ClFNO2 — CID 63203187

IUPAC1-(2-chlorobutyl)-4-fluoro-2-nitrobenzene
SMILESCCC(Cl)Cc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11ClFNO2/c1-2-8(11)5-7-3-4-9(12)6-10(7)13(14)15/h3-4,6,8H,2,5H2,1H3
InChIKeyFYXOTHVJWJJEKC-UHFFFAOYSA-N
MW231.65 g/mol
LogP3.29
Rot. Bonds4

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

1-(2-chlorobutyl)-4-fluoro-2-nitrobenzene (PubChem CID 63203187) has the molecular formula C10H11ClFNO2 and a molecular weight of 231.65 g/mol. Its IUPAC name is 1-(2-chlorobutyl)-4-fluoro-2-nitrobenzene.

Molecular Properties

Compound Name1-(2-chlorobutyl)-4-fluoro-2-nitrobenzene
PubChem CID63203187
Molecular FormulaC10H11ClFNO2
Molecular Weight231.65 g/mol
Exact Mass231.05
IUPAC Name1-(2-chlorobutyl)-4-fluoro-2-nitrobenzene
SMILESCCC(Cl)Cc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11ClFNO2/c1-2-8(11)5-7-3-4-9(12)6-10(7)13(14)15/h3-4,6,8H,2,5H2,1H3
InChIKeyFYXOTHVJWJJEKC-UHFFFAOYSA-N
XLogP3.29
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.65
LogP ≤ 53.29
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-(2-chlorobutyl)-4-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-(2-chloro-2-cyclopropylethyl)-4-fluoro-2-nitrobenzene
CID 63352830
2-(3-chlorohexyl)-4-fluoro-1-nitrobenzene
CID 55135169
1-(4-fluoro-2-nitrophenyl)-N-propylpropan-2-amine
CID 63200165
2-bromo-3-(4-fluoro-2-nitrophenyl)propanamide
CID 104513119
methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171238467
N-ethyl-1-(4-fluoro-2-nitrophenyl)-3-methoxypropan-2-amine
CID 63197736
1-(3-chloropentyl)-2,4-dinitrobenzene
CID 66221149
1-(2-chloropentyl)-4-methylsulfonyl-2-nitrobenzene
CID 63203175
1-(2-chlorobutyl)-4-nitro-2-(trifluoromethyl)benzene
CID 63202909
1-chloro-3-(4-fluoro-2-nitrophenyl)propan-2-one
CID 170836910
4-fluoro-2-nitro-N-pentan-3-ylaniline
CID 43218109
(1R)-1-(4-fluoro-2-nitrophenyl)propan-1-amine
CID 131159061

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorobutyl)-4-fluoro-2-nitrobenzene?
The IUPAC name of 1-(2-chlorobutyl)-4-fluoro-2-nitrobenzene (CID 63203187) is 1-(2-chlorobutyl)-4-fluoro-2-nitrobenzene.
What is the SMILES notation for 1-(2-chlorobutyl)-4-fluoro-2-nitrobenzene?
The canonical SMILES for 1-(2-chlorobutyl)-4-fluoro-2-nitrobenzene is CCC(Cl)Cc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-chlorobutyl)-4-fluoro-2-nitrobenzene?
The InChIKey is FYXOTHVJWJJEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO2/c1-2-8(11)5-7-3-4-9(12)6-10(7)13(14)15/h3-4,6,8H,2,5H2,1H3.
What are the key properties of 1-(2-chlorobutyl)-4-fluoro-2-nitrobenzene?
1-(2-chlorobutyl)-4-fluoro-2-nitrobenzene has a molecular weight of 231.65 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorobutyl)-4-fluoro-2-nitrobenzene is sourced from PubChem (CID 63203187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).