1-(2,3,6-trifluorophenyl)cyclopentane-1-carboxylic acid

C12H11F3O2 — CID 83412127

IUPAC1-(2,3,6-trifluorophenyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(c2c(F)ccc(F)c2F)CCCC1
InChIInChI=1S/C12H11F3O2/c13-7-3-4-8(14)10(15)9(7)12(11(16)17)5-1-2-6-12/h3-4H,1-2,5-6H2,(H,16,17)
InChIKeyPGQKRXWJSYAYAI-UHFFFAOYSA-N
MW244.21 g/mol
LogP3.00
Rot. Bonds2

About 1-(2,3,6-trifluorophenyl)cyclopentane-1-carboxylic acid

1-(2,3,6-trifluorophenyl)cyclopentane-1-carboxylic acid (PubChem CID 83412127) has the molecular formula C12H11F3O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is 1-(2,3,6-trifluorophenyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,3,6-trifluorophenyl)cyclopentane-1-carboxylic acid
PubChem CID83412127
Molecular FormulaC12H11F3O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Name1-(2,3,6-trifluorophenyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(c2c(F)ccc(F)c2F)CCCC1
InChIInChI=1S/C12H11F3O2/c13-7-3-4-8(14)10(15)9(7)12(11(16)17)5-1-2-6-12/h3-4H,1-2,5-6H2,(H,16,17)
InChIKeyPGQKRXWJSYAYAI-UHFFFAOYSA-N
XLogP3.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-difluoro-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117393652
1-(2,6-difluoro-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid
CID 117399162
1-(6-fluoro-2,3-dihydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117388633
1-[2,6-difluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid
CID 117393638
1-(3-fluoro-6-hydroxy-2-methylphenyl)cyclopentane-1-carboxylic acid
CID 117348923
1-(2,6-difluoro-3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid
CID 117352864
1-(2-chloro-3,6-difluorophenyl)cyclopropane-1-carboxylic acid
CID 117337093
1-(2,3,5-trifluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117367168
1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid
CID 117414944
1-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117428788
1-(6-fluoro-4H-1,3-benzodioxin-5-yl)cyclopentane-1-carboxylic acid
CID 117419382
1-(4-chloro-2,3,5,6-tetrafluorophenyl)cyclopentane-1-carboxylic acid
CID 117114219

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,6-trifluorophenyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(2,3,6-trifluorophenyl)cyclopentane-1-carboxylic acid (CID 83412127) is 1-(2,3,6-trifluorophenyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(2,3,6-trifluorophenyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(2,3,6-trifluorophenyl)cyclopentane-1-carboxylic acid is O=C(O)C1(c2c(F)ccc(F)c2F)CCCC1.
What is the InChIKey of 1-(2,3,6-trifluorophenyl)cyclopentane-1-carboxylic acid?
The InChIKey is PGQKRXWJSYAYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O2/c13-7-3-4-8(14)10(15)9(7)12(11(16)17)5-1-2-6-12/h3-4H,1-2,5-6H2,(H,16,17).
What are the key properties of 1-(2,3,6-trifluorophenyl)cyclopentane-1-carboxylic acid?
1-(2,3,6-trifluorophenyl)cyclopentane-1-carboxylic acid has a molecular weight of 244.21 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,6-trifluorophenyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 83412127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).