3-[(3,3-difluorocyclopentyl)methyl]-3-hydroxy-2,2-dimethylpentanoic acid

C13H22F2O3 — CID 123297799

IUPAC3-[(3,3-difluorocyclopentyl)methyl]-3-hydroxy-2,2-dimethylpentanoic acid
SMILESCCC(O)(CC1CCC(F)(F)C1)C(C)(C)C(=O)O
InChIInChI=1S/C13H22F2O3/c1-4-12(18,11(2,3)10(16)17)7-9-5-6-13(14,15)8-9/h9,18H,4-8H2,1-3H3,(H,16,17)
InChIKeyCPXXXURLQPWIAB-UHFFFAOYSA-N
MW264.31 g/mol
LogP3.06
Rot. Bonds5

About 3-[(3,3-difluorocyclopentyl)methyl]-3-hydroxy-2,2-dimethylpentanoic acid

3-[(3,3-difluorocyclopentyl)methyl]-3-hydroxy-2,2-dimethylpentanoic acid (PubChem CID 123297799) has the molecular formula C13H22F2O3 and a molecular weight of 264.31 g/mol. Its IUPAC name is 3-[(3,3-difluorocyclopentyl)methyl]-3-hydroxy-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name3-[(3,3-difluorocyclopentyl)methyl]-3-hydroxy-2,2-dimethylpentanoic acid
PubChem CID123297799
Molecular FormulaC13H22F2O3
Molecular Weight264.31 g/mol
Exact Mass264.15
IUPAC Name3-[(3,3-difluorocyclopentyl)methyl]-3-hydroxy-2,2-dimethylpentanoic acid
SMILESCCC(O)(CC1CCC(F)(F)C1)C(C)(C)C(=O)O
InChIInChI=1S/C13H22F2O3/c1-4-12(18,11(2,3)10(16)17)7-9-5-6-13(14,15)8-9/h9,18H,4-8H2,1-3H3,(H,16,17)
InChIKeyCPXXXURLQPWIAB-UHFFFAOYSA-N
XLogP3.06
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,3-difluorocyclopentyl)-2-methylpropan-2-ol
CID 130487394
2-[(3,3-difluorocyclopentyl)methyl]-2-ethylhexan-1-ol
CID 114225416
3-(3-chloro-2,2-dimethylpropyl)-1,1-difluorocyclopentane
CID 130487636
1-amino-2-[(3,3-difluorocyclohexyl)methyl]-3,3-dimethylbutan-2-ol
CID 114224520
1-(3,3-difluorocyclohexyl)-2-methylheptan-2-ol
CID 114224511
1-(3,3-difluorocyclopentyl)-3-methylbutan-2-one
CID 126974544
N-[(3,3-difluorocyclopentyl)methyl]propanamide
CID 131084528
2-(aminomethyl)-2-[(3,3-difluorocyclohexyl)methyl]-3-methylbutanoic acid
CID 114226085
S-[(3,3-difluorocyclopentyl)methyl] ethanethioate
CID 119030898
methyl 2-(aminomethyl)-2-cyclopropyl-3-(3,3-difluorocyclopentyl)propanoate
CID 114226089
1-(3,3-difluorocyclopentyl)-3,3-difluorobutan-2-ol
CID 127003791
2-[(3,3-difluorocyclopentyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine
CID 114225119

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-difluorocyclopentyl)methyl]-3-hydroxy-2,2-dimethylpentanoic acid?
The IUPAC name of 3-[(3,3-difluorocyclopentyl)methyl]-3-hydroxy-2,2-dimethylpentanoic acid (CID 123297799) is 3-[(3,3-difluorocyclopentyl)methyl]-3-hydroxy-2,2-dimethylpentanoic acid.
What is the SMILES notation for 3-[(3,3-difluorocyclopentyl)methyl]-3-hydroxy-2,2-dimethylpentanoic acid?
The canonical SMILES for 3-[(3,3-difluorocyclopentyl)methyl]-3-hydroxy-2,2-dimethylpentanoic acid is CCC(O)(CC1CCC(F)(F)C1)C(C)(C)C(=O)O.
What is the InChIKey of 3-[(3,3-difluorocyclopentyl)methyl]-3-hydroxy-2,2-dimethylpentanoic acid?
The InChIKey is CPXXXURLQPWIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2O3/c1-4-12(18,11(2,3)10(16)17)7-9-5-6-13(14,15)8-9/h9,18H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 3-[(3,3-difluorocyclopentyl)methyl]-3-hydroxy-2,2-dimethylpentanoic acid?
3-[(3,3-difluorocyclopentyl)methyl]-3-hydroxy-2,2-dimethylpentanoic acid has a molecular weight of 264.31 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-difluorocyclopentyl)methyl]-3-hydroxy-2,2-dimethylpentanoic acid is sourced from PubChem (CID 123297799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).