1-butoxy-2,3-difluoro-4-[(2-fluoro-4-methoxycyclohexyl)methyl]cyclohexane

C18H31F3O2 — CID 138631381

IUPAC1-butoxy-2,3-difluoro-4-[(2-fluoro-4-methoxycyclohexyl)methyl]cyclohexane
SMILESCCCCOC1CCC(CC2CCC(OC)CC2F)C(F)C1F
InChIInChI=1S/C18H31F3O2/c1-3-4-9-23-16-8-6-13(17(20)18(16)21)10-12-5-7-14(22-2)11-15(12)19/h12-18H,3-11H2,1-2H3
InChIKeyIHNOSWPEZYTYNH-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.80
Rot. Bonds7

About 1-butoxy-2,3-difluoro-4-[(2-fluoro-4-methoxycyclohexyl)methyl]cyclohexane

1-butoxy-2,3-difluoro-4-[(2-fluoro-4-methoxycyclohexyl)methyl]cyclohexane (PubChem CID 138631381) has the molecular formula C18H31F3O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-butoxy-2,3-difluoro-4-[(2-fluoro-4-methoxycyclohexyl)methyl]cyclohexane.

Molecular Properties

Compound Name1-butoxy-2,3-difluoro-4-[(2-fluoro-4-methoxycyclohexyl)methyl]cyclohexane
PubChem CID138631381
Molecular FormulaC18H31F3O2
Molecular Weight336.44 g/mol
Exact Mass336.23
IUPAC Name1-butoxy-2,3-difluoro-4-[(2-fluoro-4-methoxycyclohexyl)methyl]cyclohexane
SMILESCCCCOC1CCC(CC2CCC(OC)CC2F)C(F)C1F
InChIInChI=1S/C18H31F3O2/c1-3-4-9-23-16-8-6-13(17(20)18(16)21)10-12-5-7-14(22-2)11-15(12)19/h12-18H,3-11H2,1-2H3
InChIKeyIHNOSWPEZYTYNH-UHFFFAOYSA-N
XLogP4.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2,3-difluoro-4-[(2-fluoro-4-methoxycyclohexyl)methyl]cyclohexane?
The IUPAC name of 1-butoxy-2,3-difluoro-4-[(2-fluoro-4-methoxycyclohexyl)methyl]cyclohexane (CID 138631381) is 1-butoxy-2,3-difluoro-4-[(2-fluoro-4-methoxycyclohexyl)methyl]cyclohexane.
What is the SMILES notation for 1-butoxy-2,3-difluoro-4-[(2-fluoro-4-methoxycyclohexyl)methyl]cyclohexane?
The canonical SMILES for 1-butoxy-2,3-difluoro-4-[(2-fluoro-4-methoxycyclohexyl)methyl]cyclohexane is CCCCOC1CCC(CC2CCC(OC)CC2F)C(F)C1F.
What is the InChIKey of 1-butoxy-2,3-difluoro-4-[(2-fluoro-4-methoxycyclohexyl)methyl]cyclohexane?
The InChIKey is IHNOSWPEZYTYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F3O2/c1-3-4-9-23-16-8-6-13(17(20)18(16)21)10-12-5-7-14(22-2)11-15(12)19/h12-18H,3-11H2,1-2H3.
What are the key properties of 1-butoxy-2,3-difluoro-4-[(2-fluoro-4-methoxycyclohexyl)methyl]cyclohexane?
1-butoxy-2,3-difluoro-4-[(2-fluoro-4-methoxycyclohexyl)methyl]cyclohexane has a molecular weight of 336.44 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2,3-difluoro-4-[(2-fluoro-4-methoxycyclohexyl)methyl]cyclohexane is sourced from PubChem (CID 138631381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).