2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetic acid

C8H9F3O2 — CID 118937880

IUPAC2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetic acid
SMILESO=C(O)CC12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C8H9F3O2/c9-8(10,11)7-2-6(3-7,4-7)1-5(12)13/h1-4H2,(H,12,13)
InChIKeyGZENETPOWWTEMZ-UHFFFAOYSA-N
MW194.15 g/mol
LogP2.19
Rot. Bonds2

About 2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetic acid

2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetic acid (PubChem CID 118937880) has the molecular formula C8H9F3O2 and a molecular weight of 194.15 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetic acid
PubChem CID118937880
Molecular FormulaC8H9F3O2
Molecular Weight194.15 g/mol
Exact Mass194.06
IUPAC Name2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetic acid
SMILESO=C(O)CC12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C8H9F3O2/c9-8(10,11)7-2-6(3-7,4-7)1-5(12)13/h1-4H2,(H,12,13)
InChIKeyGZENETPOWWTEMZ-UHFFFAOYSA-N
XLogP2.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.15
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-Tert-butylbicyclo(1.1.1)pentane-1-carboxylic acid
CID 10329712
2-(Bicyclo(1.1.1)pentan-1-yl)acetic acid
CID 14906657
6,6-Difluorospiro[3.3]heptane-2-carboxylic acid
CID 71743974
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-(Propan-2-yl)bicyclo(1.1.1)pentane-1-carboxylic acid
CID 118941203
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
3-(2,2-Difluoroethyl)bicyclo[1.1.1]pentane-1-carboxylic acid
CID 155821968

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetic acid?
The IUPAC name of 2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetic acid (CID 118937880) is 2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetic acid.
What is the SMILES notation for 2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetic acid?
The canonical SMILES for 2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetic acid is O=C(O)CC12CC(C(F)(F)F)(C1)C2.
What is the InChIKey of 2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetic acid?
The InChIKey is GZENETPOWWTEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O2/c9-8(10,11)7-2-6(3-7,4-7)1-5(12)13/h1-4H2,(H,12,13).
What are the key properties of 2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetic acid?
2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetic acid has a molecular weight of 194.15 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetic acid is sourced from PubChem (CID 118937880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).