2-[4-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid

C13H13F3O2 — CID 81007862

IUPAC2-[4-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCCC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H13F3O2/c14-13(15,16)9-6-4-8(5-7-9)10-2-1-3-11(10)12(17)18/h4-7,10-11H,1-3H2,(H,17,18)
InChIKeyQJBHUWATADDBJX-UHFFFAOYSA-N
MW258.24 g/mol
LogP3.67
Rot. Bonds2

About 2-[4-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid

2-[4-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid (PubChem CID 81007862) has the molecular formula C13H13F3O2 and a molecular weight of 258.24 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid
PubChem CID81007862
Molecular FormulaC13H13F3O2
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Name2-[4-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCCC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H13F3O2/c14-13(15,16)9-6-4-8(5-7-9)10-2-1-3-11(10)12(17)18/h4-7,10-11H,1-3H2,(H,17,18)
InChIKeyQJBHUWATADDBJX-UHFFFAOYSA-N
XLogP3.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid (CID 81007862) is 2-[4-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid is O=C(O)C1CCCC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid?
The InChIKey is QJBHUWATADDBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O2/c14-13(15,16)9-6-4-8(5-7-9)10-2-1-3-11(10)12(17)18/h4-7,10-11H,1-3H2,(H,17,18).
What are the key properties of 2-[4-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid?
2-[4-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid has a molecular weight of 258.24 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 81007862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).