4-(fluoromethyl)-1,1-dimethoxycyclohexane

C9H17FO2 — CID 45098183

IUPAC4-(fluoromethyl)-1,1-dimethoxycyclohexane
SMILESCOC1(OC)CCC(CF)CC1
InChIInChI=1S/C9H17FO2/c1-11-9(12-2)5-3-8(7-10)4-6-9/h8H,3-7H2,1-2H3
InChIKeyPIAMPAYVWAISQU-UHFFFAOYSA-N
MW176.23 g/mol
LogP2.14
Rot. Bonds3

About 4-(fluoromethyl)-1,1-dimethoxycyclohexane

4-(fluoromethyl)-1,1-dimethoxycyclohexane (PubChem CID 45098183) has the molecular formula C9H17FO2 and a molecular weight of 176.23 g/mol. Its IUPAC name is 4-(fluoromethyl)-1,1-dimethoxycyclohexane.

Molecular Properties

Compound Name4-(fluoromethyl)-1,1-dimethoxycyclohexane
PubChem CID45098183
Molecular FormulaC9H17FO2
Molecular Weight176.23 g/mol
Exact Mass176.12
IUPAC Name4-(fluoromethyl)-1,1-dimethoxycyclohexane
SMILESCOC1(OC)CCC(CF)CC1
InChIInChI=1S/C9H17FO2/c1-11-9(12-2)5-3-8(7-10)4-6-9/h8H,3-7H2,1-2H3
InChIKeyPIAMPAYVWAISQU-UHFFFAOYSA-N
XLogP2.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.23
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(Trimethoxymethyl)cyclohexane
CID 6950209
2-Methylcyclohexanone dimethyl acetal
CID 10374699
1,1-Dimethoxy-4-methylcyclohexane
CID 11805038
1,1-Dimethoxy-3-methylcyclohexane
CID 13240797
4-Ethylcyclohexanone dimethyl acetal
CID 15185624
4-Isopropylcyclohexanone dimethyl acetal
CID 15185625
2-Ethylcyclohexanone dimethyl acetal
CID 100962144
1,1-Dimethoxy-4-(trifluoromethyl)cyclohexane
CID 60006521
1-(Dimethoxymethyl)-4-fluorocyclohexane
CID 68448805
[Fluoro(dimethoxy)methyl]cyclohexane
CID 68448808
2,6-Difluoro-4-methyl-1,1-bis(trifluoromethoxy)cyclohexane
CID 89409188
1-Fluoro-4,4-dimethoxy-1-methylcyclohexane
CID 144076566

Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethyl)-1,1-dimethoxycyclohexane?
The IUPAC name of 4-(fluoromethyl)-1,1-dimethoxycyclohexane (CID 45098183) is 4-(fluoromethyl)-1,1-dimethoxycyclohexane.
What is the SMILES notation for 4-(fluoromethyl)-1,1-dimethoxycyclohexane?
The canonical SMILES for 4-(fluoromethyl)-1,1-dimethoxycyclohexane is COC1(OC)CCC(CF)CC1.
What is the InChIKey of 4-(fluoromethyl)-1,1-dimethoxycyclohexane?
The InChIKey is PIAMPAYVWAISQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO2/c1-11-9(12-2)5-3-8(7-10)4-6-9/h8H,3-7H2,1-2H3.
What are the key properties of 4-(fluoromethyl)-1,1-dimethoxycyclohexane?
4-(fluoromethyl)-1,1-dimethoxycyclohexane has a molecular weight of 176.23 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)-1,1-dimethoxycyclohexane is sourced from PubChem (CID 45098183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).