1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluoro-3-nitrobenzene

C16H21ClFNO2 — CID 107350544

IUPAC1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluoro-3-nitrobenzene
SMILESCCCC1CCC(Cl)C(Cc2cccc([N+](=O)[O-])c2F)C1
InChIInChI=1S/C16H21ClFNO2/c1-2-4-11-7-8-14(17)13(9-11)10-12-5-3-6-15(16(12)18)19(20)21/h3,5-6,11,13-14H,2,4,7-10H2,1H3
InChIKeyQJYFSKMYRGJCGF-UHFFFAOYSA-N
MW313.80 g/mol
LogP5.10
Rot. Bonds5

About 1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluoro-3-nitrobenzene

1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluoro-3-nitrobenzene (PubChem CID 107350544) has the molecular formula C16H21ClFNO2 and a molecular weight of 313.80 g/mol. Its IUPAC name is 1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluoro-3-nitrobenzene.

Molecular Properties

Compound Name1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluoro-3-nitrobenzene
PubChem CID107350544
Molecular FormulaC16H21ClFNO2
Molecular Weight313.80 g/mol
Exact Mass313.12
IUPAC Name1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluoro-3-nitrobenzene
SMILESCCCC1CCC(Cl)C(Cc2cccc([N+](=O)[O-])c2F)C1
InChIInChI=1S/C16H21ClFNO2/c1-2-4-11-7-8-14(17)13(9-11)10-12-5-3-6-15(16(12)18)19(20)21/h3,5-6,11,13-14H,2,4,7-10H2,1H3
InChIKeyQJYFSKMYRGJCGF-UHFFFAOYSA-N
XLogP5.10
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.80
LogP ≤ 55.10
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-chloro-2-[(2-chloro-5-propylcyclohexyl)methyl]-3-nitrobenzene
CID 63747195
4-chloro-1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluorobenzene
CID 114857916
N-ethyl-2-[(2-fluoro-3-nitrophenyl)methyl]-4-methylcyclohexan-1-amine
CID 107350047
1-[(2-bromo-5-propylcyclohexyl)methyl]-2,3-difluorobenzene
CID 55192642
1-[2-(2-chloro-5-propylcyclohexyl)ethyl]-4-nitrobenzene
CID 63461874
1-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-2-nitrobenzene
CID 63470537
N-[(2-fluoro-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
CID 107349489
4-ethyl-N-[(2-fluoro-3-nitrophenyl)methyl]-N-methylcyclohexan-1-amine
CID 107348198
1-[(2-bromo-5-ethylcyclohexyl)methyl]-2-methyl-3-nitrobenzene
CID 63472419
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151
2-[(2-chloro-6-nitrophenyl)methyl]-4-propylcyclohexan-1-one
CID 63747176
1-[(2-chloro-5-propylcyclohexyl)methyl]-4-iodobenzene
CID 65476334

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluoro-3-nitrobenzene?
The IUPAC name of 1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluoro-3-nitrobenzene (CID 107350544) is 1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluoro-3-nitrobenzene.
What is the SMILES notation for 1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluoro-3-nitrobenzene?
The canonical SMILES for 1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluoro-3-nitrobenzene is CCCC1CCC(Cl)C(Cc2cccc([N+](=O)[O-])c2F)C1.
What is the InChIKey of 1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluoro-3-nitrobenzene?
The InChIKey is QJYFSKMYRGJCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO2/c1-2-4-11-7-8-14(17)13(9-11)10-12-5-3-6-15(16(12)18)19(20)21/h3,5-6,11,13-14H,2,4,7-10H2,1H3.
What are the key properties of 1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluoro-3-nitrobenzene?
1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluoro-3-nitrobenzene has a molecular weight of 313.80 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluoro-3-nitrobenzene is sourced from PubChem (CID 107350544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).