4-cyclohexyl-4,4-difluoro-2-methylidenebutanoic acid

C11H16F2O2 — CID 22568512

IUPAC4-cyclohexyl-4,4-difluoro-2-methylidenebutanoic acid
SMILESC=C(CC(F)(F)C1CCCCC1)C(=O)O
InChIInChI=1S/C11H16F2O2/c1-8(10(14)15)7-11(12,13)9-5-3-2-4-6-9/h9H,1-7H2,(H,14,15)
InChIKeyLGCRNHQUJOKLEB-UHFFFAOYSA-N
MW218.24 g/mol
LogP3.23
Rot. Bonds4

About 4-cyclohexyl-4,4-difluoro-2-methylidenebutanoic acid

4-cyclohexyl-4,4-difluoro-2-methylidenebutanoic acid (PubChem CID 22568512) has the molecular formula C11H16F2O2 and a molecular weight of 218.24 g/mol. Its IUPAC name is 4-cyclohexyl-4,4-difluoro-2-methylidenebutanoic acid.

Molecular Properties

Compound Name4-cyclohexyl-4,4-difluoro-2-methylidenebutanoic acid
PubChem CID22568512
Molecular FormulaC11H16F2O2
Molecular Weight218.24 g/mol
Exact Mass218.11
IUPAC Name4-cyclohexyl-4,4-difluoro-2-methylidenebutanoic acid
SMILESC=C(CC(F)(F)C1CCCCC1)C(=O)O
InChIInChI=1S/C11H16F2O2/c1-8(10(14)15)7-11(12,13)9-5-3-2-4-6-9/h9H,1-7H2,(H,14,15)
InChIKeyLGCRNHQUJOKLEB-UHFFFAOYSA-N
XLogP3.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.24
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-4,4-difluoro-2-methylidenebutanoic acid?
The IUPAC name of 4-cyclohexyl-4,4-difluoro-2-methylidenebutanoic acid (CID 22568512) is 4-cyclohexyl-4,4-difluoro-2-methylidenebutanoic acid.
What is the SMILES notation for 4-cyclohexyl-4,4-difluoro-2-methylidenebutanoic acid?
The canonical SMILES for 4-cyclohexyl-4,4-difluoro-2-methylidenebutanoic acid is C=C(CC(F)(F)C1CCCCC1)C(=O)O.
What is the InChIKey of 4-cyclohexyl-4,4-difluoro-2-methylidenebutanoic acid?
The InChIKey is LGCRNHQUJOKLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O2/c1-8(10(14)15)7-11(12,13)9-5-3-2-4-6-9/h9H,1-7H2,(H,14,15).
What are the key properties of 4-cyclohexyl-4,4-difluoro-2-methylidenebutanoic acid?
4-cyclohexyl-4,4-difluoro-2-methylidenebutanoic acid has a molecular weight of 218.24 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-4,4-difluoro-2-methylidenebutanoic acid is sourced from PubChem (CID 22568512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).