2-(3-chlorohexyl)-4-fluoro-1-nitrobenzene

C12H15ClFNO2 — CID 55135169

IUPAC2-(3-chlorohexyl)-4-fluoro-1-nitrobenzene
SMILESCCCC(Cl)CCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClFNO2/c1-2-3-10(13)5-4-9-8-11(14)6-7-12(9)15(16)17/h6-8,10H,2-5H2,1H3
InChIKeyZUAUEECRFYUIDT-UHFFFAOYSA-N
MW259.71 g/mol
LogP4.07
Rot. Bonds6

About 2-(3-chlorohexyl)-4-fluoro-1-nitrobenzene

2-(3-chlorohexyl)-4-fluoro-1-nitrobenzene (PubChem CID 55135169) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is 2-(3-chlorohexyl)-4-fluoro-1-nitrobenzene.

Molecular Properties

Compound Name2-(3-chlorohexyl)-4-fluoro-1-nitrobenzene
PubChem CID55135169
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Name2-(3-chlorohexyl)-4-fluoro-1-nitrobenzene
SMILESCCCC(Cl)CCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClFNO2/c1-2-3-10(13)5-4-9-8-11(14)6-7-12(9)15(16)17/h6-8,10H,2-5H2,1H3
InChIKeyZUAUEECRFYUIDT-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'}

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Related Compounds

1-(5-fluoro-2-nitrophenyl)-4-methylpentan-3-amine
CID 43443720
1-(2-chlorobutyl)-4-fluoro-2-nitrobenzene
CID 63203187
1-(5-fluoro-2-nitrophenyl)-4,4-dimethyl-N-propylpentan-3-amine
CID 60995850
2-(3-chloropropyl)-4-fluoro-1-nitrobenzene
CID 118818885
1-(5-fluoro-2-nitrophenyl)-N,4,4-trimethylpentan-3-amine
CID 54891057
N-ethyl-4-(5-fluoro-2-nitrophenyl)-1-methoxybutan-2-amine
CID 62320198
4-bromo-2-(2-chloropentyl)-1-nitrobenzene
CID 65342515
N-[(5-fluoro-2-nitrophenyl)methyl]hex-1-yn-3-amine
CID 106229685
1-(3-chlorohexyl)-3-fluoro-5-nitrobenzene
CID 112649000
3-(5-fluoro-2-nitrophenyl)propan-1-amine
CID 43445800
N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488
1-(3-chloropentyl)-2,4-dinitrobenzene
CID 66221149

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorohexyl)-4-fluoro-1-nitrobenzene?
The IUPAC name of 2-(3-chlorohexyl)-4-fluoro-1-nitrobenzene (CID 55135169) is 2-(3-chlorohexyl)-4-fluoro-1-nitrobenzene.
What is the SMILES notation for 2-(3-chlorohexyl)-4-fluoro-1-nitrobenzene?
The canonical SMILES for 2-(3-chlorohexyl)-4-fluoro-1-nitrobenzene is CCCC(Cl)CCc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-chlorohexyl)-4-fluoro-1-nitrobenzene?
The InChIKey is ZUAUEECRFYUIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-2-3-10(13)5-4-9-8-11(14)6-7-12(9)15(16)17/h6-8,10H,2-5H2,1H3.
What are the key properties of 2-(3-chlorohexyl)-4-fluoro-1-nitrobenzene?
2-(3-chlorohexyl)-4-fluoro-1-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 2-(3-chlorohexyl)-4-fluoro-1-nitrobenzene is sourced from PubChem (CID 55135169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).