1-(3-chlorohexyl)-3-fluoro-5-nitrobenzene

C12H15ClFNO2 — CID 112649000

IUPAC1-(3-chlorohexyl)-3-fluoro-5-nitrobenzene
SMILESCCCC(Cl)CCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15ClFNO2/c1-2-3-10(13)5-4-9-6-11(14)8-12(7-9)15(16)17/h6-8,10H,2-5H2,1H3
InChIKeyVIOUSXOVBSSGGW-UHFFFAOYSA-N
MW259.71 g/mol
LogP4.07
Rot. Bonds6

About 1-(3-chlorohexyl)-3-fluoro-5-nitrobenzene

1-(3-chlorohexyl)-3-fluoro-5-nitrobenzene (PubChem CID 112649000) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is 1-(3-chlorohexyl)-3-fluoro-5-nitrobenzene.

Molecular Properties

Compound Name1-(3-chlorohexyl)-3-fluoro-5-nitrobenzene
PubChem CID112649000
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Name1-(3-chlorohexyl)-3-fluoro-5-nitrobenzene
SMILESCCCC(Cl)CCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15ClFNO2/c1-2-3-10(13)5-4-9-6-11(14)8-12(7-9)15(16)17/h6-8,10H,2-5H2,1H3
InChIKeyVIOUSXOVBSSGGW-UHFFFAOYSA-N
XLogP4.07
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 54.07
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-(3-chlorohexyl)-3-fluoro-5-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-(3-fluoro-5-nitrophenyl)hexan-3-amine
CID 112647976
1-(3-chloro-3-cyclopropylpropyl)-3-fluoro-5-nitrobenzene
CID 112649037
1-(3-fluoro-5-nitrophenyl)pentan-2-amine
CID 112649483
1-(3-fluoro-5-nitrophenyl)-4-methylpentan-3-ol
CID 112648964
4-(3-fluoro-5-nitrophenyl)-1-methoxy-N-propylbutan-2-amine
CID 115980842
1-(3-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzene
CID 112649007
1-(chloromethyl)-3-fluoro-5-nitrobenzene
CID 56924386
2-(3-chlorohexyl)-4-fluoro-1-nitrobenzene
CID 55135169
N-[(3-fluoro-5-nitrophenyl)methyl]heptan-2-amine
CID 112646705
3-fluoro-5-nitro-N-pentan-2-ylaniline
CID 60876122
1-(3-chlorobutyl)-3-methoxy-5-nitrobenzene
CID 81166187
3-chloro-4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]aniline
CID 115980677

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorohexyl)-3-fluoro-5-nitrobenzene?
The IUPAC name of 1-(3-chlorohexyl)-3-fluoro-5-nitrobenzene (CID 112649000) is 1-(3-chlorohexyl)-3-fluoro-5-nitrobenzene.
What is the SMILES notation for 1-(3-chlorohexyl)-3-fluoro-5-nitrobenzene?
The canonical SMILES for 1-(3-chlorohexyl)-3-fluoro-5-nitrobenzene is CCCC(Cl)CCc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-chlorohexyl)-3-fluoro-5-nitrobenzene?
The InChIKey is VIOUSXOVBSSGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-2-3-10(13)5-4-9-6-11(14)8-12(7-9)15(16)17/h6-8,10H,2-5H2,1H3.
What are the key properties of 1-(3-chlorohexyl)-3-fluoro-5-nitrobenzene?
1-(3-chlorohexyl)-3-fluoro-5-nitrobenzene has a molecular weight of 259.71 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorohexyl)-3-fluoro-5-nitrobenzene is sourced from PubChem (CID 112649000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).