1-[2-(2-chloro-4-methylcyclohexyl)-2-methylpropyl]-2-fluoro-3-methoxybenzene

C18H26ClFO — CID 104795179

IUPAC1-[2-(2-chloro-4-methylcyclohexyl)-2-methylpropyl]-2-fluoro-3-methoxybenzene
SMILESCOc1cccc(CC(C)(C)C2CCC(C)CC2Cl)c1F
InChIInChI=1S/C18H26ClFO/c1-12-8-9-14(15(19)10-12)18(2,3)11-13-6-5-7-16(21-4)17(13)20/h5-7,12,14-15H,8-11H2,1-4H3
InChIKeyQECYTMDOIJMMGY-UHFFFAOYSA-N
MW312.86 g/mol
LogP5.45
Rot. Bonds4

About 1-[2-(2-chloro-4-methylcyclohexyl)-2-methylpropyl]-2-fluoro-3-methoxybenzene

1-[2-(2-chloro-4-methylcyclohexyl)-2-methylpropyl]-2-fluoro-3-methoxybenzene (PubChem CID 104795179) has the molecular formula C18H26ClFO and a molecular weight of 312.86 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-methylcyclohexyl)-2-methylpropyl]-2-fluoro-3-methoxybenzene.

Molecular Properties

Compound Name1-[2-(2-chloro-4-methylcyclohexyl)-2-methylpropyl]-2-fluoro-3-methoxybenzene
PubChem CID104795179
Molecular FormulaC18H26ClFO
Molecular Weight312.86 g/mol
Exact Mass312.17
IUPAC Name1-[2-(2-chloro-4-methylcyclohexyl)-2-methylpropyl]-2-fluoro-3-methoxybenzene
SMILESCOc1cccc(CC(C)(C)C2CCC(C)CC2Cl)c1F
InChIInChI=1S/C18H26ClFO/c1-12-8-9-14(15(19)10-12)18(2,3)11-13-6-5-7-16(21-4)17(13)20/h5-7,12,14-15H,8-11H2,1-4H3
InChIKeyQECYTMDOIJMMGY-UHFFFAOYSA-N
XLogP5.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.86
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chloro-5-methylcyclohexyl)methyl]-2-fluoro-3-methoxybenzene
CID 113453828
2-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylcyclohexan-1-ol
CID 113453825
2-(2-fluoro-3-methoxyphenyl)-1-(4-methylcyclohexyl)ethanol
CID 104793177
1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-2-chloro-3-fluorobenzene
CID 115984393
2-[(2-fluoro-3-methoxyphenyl)methyl]-5-methylpiperidine
CID 82810757
3-(2-fluoro-3-methoxyphenyl)-N,2,2-trimethylpropan-1-amine
CID 104794636
4-chloro-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine
CID 104794846
2-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-4-chloro-1-methoxybenzene
CID 64767519
3-[(2-fluoro-3-methoxyphenyl)methyl]pentan-3-ol
CID 104793017
3-[(2-fluoro-3-methoxyphenyl)methyl]-2-methyl-N-propylcyclopentan-1-amine
CID 104795136
1-[(2-fluoro-3-methoxyphenyl)methyl]-2,5-dimethylcyclohexan-1-ol
CID 104793153
[2-(2-fluoro-3-methoxyphenyl)-1-(4-methylcyclohexyl)ethyl]hydrazine
CID 105210747

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-methylcyclohexyl)-2-methylpropyl]-2-fluoro-3-methoxybenzene?
The IUPAC name of 1-[2-(2-chloro-4-methylcyclohexyl)-2-methylpropyl]-2-fluoro-3-methoxybenzene (CID 104795179) is 1-[2-(2-chloro-4-methylcyclohexyl)-2-methylpropyl]-2-fluoro-3-methoxybenzene.
What is the SMILES notation for 1-[2-(2-chloro-4-methylcyclohexyl)-2-methylpropyl]-2-fluoro-3-methoxybenzene?
The canonical SMILES for 1-[2-(2-chloro-4-methylcyclohexyl)-2-methylpropyl]-2-fluoro-3-methoxybenzene is COc1cccc(CC(C)(C)C2CCC(C)CC2Cl)c1F.
What is the InChIKey of 1-[2-(2-chloro-4-methylcyclohexyl)-2-methylpropyl]-2-fluoro-3-methoxybenzene?
The InChIKey is QECYTMDOIJMMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClFO/c1-12-8-9-14(15(19)10-12)18(2,3)11-13-6-5-7-16(21-4)17(13)20/h5-7,12,14-15H,8-11H2,1-4H3.
What are the key properties of 1-[2-(2-chloro-4-methylcyclohexyl)-2-methylpropyl]-2-fluoro-3-methoxybenzene?
1-[2-(2-chloro-4-methylcyclohexyl)-2-methylpropyl]-2-fluoro-3-methoxybenzene has a molecular weight of 312.86 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4-methylcyclohexyl)-2-methylpropyl]-2-fluoro-3-methoxybenzene is sourced from PubChem (CID 104795179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).