2,2-difluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetic acid

C12H18F2O3 — CID 66040029

IUPAC2,2-difluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetic acid
SMILESCC(C)=C1CCC(C)CC1(O)C(F)(F)C(=O)O
InChIInChI=1S/C12H18F2O3/c1-7(2)9-5-4-8(3)6-11(9,17)12(13,14)10(15)16/h8,17H,4-6H2,1-3H3,(H,15,16)
InChIKeyZDYHGSAHKWLIJS-UHFFFAOYSA-N
MW248.27 g/mol
LogP2.59
Rot. Bonds2

About 2,2-difluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetic acid

2,2-difluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetic acid (PubChem CID 66040029) has the molecular formula C12H18F2O3 and a molecular weight of 248.27 g/mol. Its IUPAC name is 2,2-difluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetic acid
PubChem CID66040029
Molecular FormulaC12H18F2O3
Molecular Weight248.27 g/mol
Exact Mass248.12
IUPAC Name2,2-difluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetic acid
SMILESCC(C)=C1CCC(C)CC1(O)C(F)(F)C(=O)O
InChIInChI=1S/C12H18F2O3/c1-7(2)9-5-4-8(3)6-11(9,17)12(13,14)10(15)16/h8,17H,4-6H2,1-3H3,(H,15,16)
InChIKeyZDYHGSAHKWLIJS-UHFFFAOYSA-N
XLogP2.59
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetic acid?
The IUPAC name of 2,2-difluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetic acid (CID 66040029) is 2,2-difluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetic acid.
What is the SMILES notation for 2,2-difluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetic acid?
The canonical SMILES for 2,2-difluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetic acid is CC(C)=C1CCC(C)CC1(O)C(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetic acid?
The InChIKey is ZDYHGSAHKWLIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O3/c1-7(2)9-5-4-8(3)6-11(9,17)12(13,14)10(15)16/h8,17H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 2,2-difluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetic acid?
2,2-difluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetic acid has a molecular weight of 248.27 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetic acid is sourced from PubChem (CID 66040029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).