3,3-difluoro-1-(2-hydroxy-2-methylpropyl)cyclopentane-1-carboxylic acid

C10H16F2O3 — CID 170909967

IUPAC3,3-difluoro-1-(2-hydroxy-2-methylpropyl)cyclopentane-1-carboxylic acid
SMILESCC(C)(O)CC1(C(=O)O)CCC(F)(F)C1
InChIInChI=1S/C10H16F2O3/c1-8(2,15)5-9(7(13)14)3-4-10(11,12)6-9/h15H,3-6H2,1-2H3,(H,13,14)
InChIKeyKOMCHSMCUPAYEF-UHFFFAOYSA-N
MW222.23 g/mol
LogP2.04
Rot. Bonds3

About 3,3-difluoro-1-(2-hydroxy-2-methylpropyl)cyclopentane-1-carboxylic acid

3,3-difluoro-1-(2-hydroxy-2-methylpropyl)cyclopentane-1-carboxylic acid (PubChem CID 170909967) has the molecular formula C10H16F2O3 and a molecular weight of 222.23 g/mol. Its IUPAC name is 3,3-difluoro-1-(2-hydroxy-2-methylpropyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3,3-difluoro-1-(2-hydroxy-2-methylpropyl)cyclopentane-1-carboxylic acid
PubChem CID170909967
Molecular FormulaC10H16F2O3
Molecular Weight222.23 g/mol
Exact Mass222.11
IUPAC Name3,3-difluoro-1-(2-hydroxy-2-methylpropyl)cyclopentane-1-carboxylic acid
SMILESCC(C)(O)CC1(C(=O)O)CCC(F)(F)C1
InChIInChI=1S/C10H16F2O3/c1-8(2,15)5-9(7(13)14)3-4-10(11,12)6-9/h15H,3-6H2,1-2H3,(H,13,14)
InChIKeyKOMCHSMCUPAYEF-UHFFFAOYSA-N
XLogP2.04
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-(2-hydroxy-2-methylpropyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 3,3-difluoro-1-(2-hydroxy-2-methylpropyl)cyclopentane-1-carboxylic acid (CID 170909967) is 3,3-difluoro-1-(2-hydroxy-2-methylpropyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3,3-difluoro-1-(2-hydroxy-2-methylpropyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3,3-difluoro-1-(2-hydroxy-2-methylpropyl)cyclopentane-1-carboxylic acid is CC(C)(O)CC1(C(=O)O)CCC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-1-(2-hydroxy-2-methylpropyl)cyclopentane-1-carboxylic acid?
The InChIKey is KOMCHSMCUPAYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O3/c1-8(2,15)5-9(7(13)14)3-4-10(11,12)6-9/h15H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 3,3-difluoro-1-(2-hydroxy-2-methylpropyl)cyclopentane-1-carboxylic acid?
3,3-difluoro-1-(2-hydroxy-2-methylpropyl)cyclopentane-1-carboxylic acid has a molecular weight of 222.23 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-(2-hydroxy-2-methylpropyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 170909967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).