2,2-difluoro-3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylic acid

C7H8F2O3 — CID 175668470

IUPAC2,2-difluoro-3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(O)C12CC(CO)(C1)C2(F)F
InChIInChI=1S/C7H8F2O3/c8-7(9)5(3-10)1-6(7,2-5)4(11)12/h10H,1-3H2,(H,11,12)
InChIKeyGANHXZVGQNBCQR-UHFFFAOYSA-N
MW178.13 g/mol
LogP0.48
Rot. Bonds2

About 2,2-difluoro-3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylic acid

2,2-difluoro-3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 175668470) has the molecular formula C7H8F2O3 and a molecular weight of 178.13 g/mol. Its IUPAC name is 2,2-difluoro-3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-difluoro-3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID175668470
Molecular FormulaC7H8F2O3
Molecular Weight178.13 g/mol
Exact Mass178.04
IUPAC Name2,2-difluoro-3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(O)C12CC(CO)(C1)C2(F)F
InChIInChI=1S/C7H8F2O3/c8-7(9)5(3-10)1-6(7,2-5)4(11)12/h10H,1-3H2,(H,11,12)
InChIKeyGANHXZVGQNBCQR-UHFFFAOYSA-N
XLogP0.48
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.13
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]methanol
CID 121207762
5-(methoxymethyl)bicyclo[3.1.0]hexane-1-carboxylic acid
CID 14044606
3,3-diethyl-1-methylsulfanylcyclobutane-1-carboxylic acid
CID 65130394
2,2,7,7-tetrafluorotricyclo[4.3.1.13,8]undecane-1,8-dicarboxylic acid
CID 58130207
1-amino-2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1-carboxylic acid
CID 174986049
3,3-difluoro-1-(fluoromethyl)cyclobutane-1-carboxylic acid
CID 118062622
4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylic acid
CID 86690087
trans-(1S,2R)-1,2-bis(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 70114755
4,4-bis(hydroxymethyl)cyclohexane-1,1-dicarboxylic acid;cyclohexane
CID 161164365
5-(hydroxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid
CID 129120880
[3-(4-bromophenyl)-2,2-difluoro-1-bicyclo[1.1.1]pentanyl]methanol
CID 155893137
1-amino-3-(chloromethyl)-3-(hydroxymethyl)cyclobutane-1-carboxylic acid;hydrochloride
CID 73424917

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 2,2-difluoro-3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylic acid (CID 175668470) is 2,2-difluoro-3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 2,2-difluoro-3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 2,2-difluoro-3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylic acid is O=C(O)C12CC(CO)(C1)C2(F)F.
What is the InChIKey of 2,2-difluoro-3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is GANHXZVGQNBCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2O3/c8-7(9)5(3-10)1-6(7,2-5)4(11)12/h10H,1-3H2,(H,11,12).
What are the key properties of 2,2-difluoro-3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylic acid?
2,2-difluoro-3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 178.13 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 175668470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).