[4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate

C11H18F2O3 — CID 59602441

IUPAC[4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC1CCC(CO)CC1
InChIInChI=1S/C11H18F2O3/c1-11(12,13)10(15)16-7-9-4-2-8(6-14)3-5-9/h8-9,14H,2-7H2,1H3
InChIKeyBUTUSZKLOVNMIA-UHFFFAOYSA-N
MW236.26 g/mol
LogP1.98
Rot. Bonds4

About [4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate

[4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate (PubChem CID 59602441) has the molecular formula C11H18F2O3 and a molecular weight of 236.26 g/mol. Its IUPAC name is [4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name[4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate
PubChem CID59602441
Molecular FormulaC11H18F2O3
Molecular Weight236.26 g/mol
Exact Mass236.12
IUPAC Name[4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC1CCC(CO)CC1
InChIInChI=1S/C11H18F2O3/c1-11(12,13)10(15)16-7-9-4-2-8(6-14)3-5-9/h8-9,14H,2-7H2,1H3
InChIKeyBUTUSZKLOVNMIA-UHFFFAOYSA-N
XLogP1.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate?
The IUPAC name of [4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate (CID 59602441) is [4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate.
What is the SMILES notation for [4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate?
The canonical SMILES for [4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate is CC(F)(F)C(=O)OCC1CCC(CO)CC1.
What is the InChIKey of [4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate?
The InChIKey is BUTUSZKLOVNMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O3/c1-11(12,13)10(15)16-7-9-4-2-8(6-14)3-5-9/h8-9,14H,2-7H2,1H3.
What are the key properties of [4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate?
[4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate has a molecular weight of 236.26 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate is sourced from PubChem (CID 59602441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).