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

C8H10F2O2 — CID 155821968

IUPAC3-(2,2-difluoroethyl)bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(O)C12CC(CC(F)F)(C1)C2
InChIInChI=1S/C8H10F2O2/c9-5(10)1-7-2-8(3-7,4-7)6(11)12/h5H,1-4H2,(H,11,12)
InChIKeyDHRFNXPSVZADQP-UHFFFAOYSA-N
MW176.16 g/mol
LogP1.90
Rot. Bonds3

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

3-(2,2-difluoroethyl)bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 155821968) has the molecular formula C8H10F2O2 and a molecular weight of 176.16 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID155821968
Molecular FormulaC8H10F2O2
Molecular Weight176.16 g/mol
Exact Mass176.06
IUPAC Name3-(2,2-difluoroethyl)bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(O)C12CC(CC(F)F)(C1)C2
InChIInChI=1S/C8H10F2O2/c9-5(10)1-7-2-8(3-7,4-7)6(11)12/h5H,1-4H2,(H,11,12)
InChIKeyDHRFNXPSVZADQP-UHFFFAOYSA-N
XLogP1.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.16
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(Trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylic acid
CID 10631207
6,6-Difluorospiro[3.3]heptane-2-carboxylic acid
CID 71743974
1-(1,1-Difluoroethyl)cyclobutane-1-carboxylic acid
CID 84764732
1,1-Difluoro-5-methylspiro(2.3)hexane-5-carboxylic acid
CID 118061823
2-(3,3-Difluoro-1-methylcyclobutyl)acetic acid
CID 118062640
1,1-Difluorospiro(2.3)hexane-5-carboxylic acid
CID 118062966
3-(2,2-Difluoroethyl)cyclobutane-1-carboxylic acid
CID 118077531
3-(Trifluoromethyl)bicyclo[1.1.1]pentane-1-acetic Acid
CID 118937880
3-(1,1-Difluoroethyl)bicyclo(1.1.1)pentane-1-carboxylic acid
CID 118941236
3-Ethylbicyclo(1.1.1)pentane-1-carboxylic acid
CID 122667621
3-(Difluoromethyl)bicyclo(1.1.1)pentane-1-carboxylic acid
CID 124286301
2-(Trifluoromethyl)spiro[3.3]heptane-2-carboxylic acid
CID 136574238

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-(2,2-difluoroethyl)bicyclo[1.1.1]pentane-1-carboxylic acid (CID 155821968) is 3-(2,2-difluoroethyl)bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-(2,2-difluoroethyl)bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-(2,2-difluoroethyl)bicyclo[1.1.1]pentane-1-carboxylic acid is O=C(O)C12CC(CC(F)F)(C1)C2.
What is the InChIKey of 3-(2,2-difluoroethyl)bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is DHRFNXPSVZADQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2O2/c9-5(10)1-7-2-8(3-7,4-7)6(11)12/h5H,1-4H2,(H,11,12).
What are the key properties of 3-(2,2-difluoroethyl)bicyclo[1.1.1]pentane-1-carboxylic acid?
3-(2,2-difluoroethyl)bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 176.16 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 155821968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).