3-(5,5,5-trifluoropentylcarbamoyl)cyclopentane-1-carboxylic acid

C12H18F3NO3 — CID 103551039

IUPAC3-(5,5,5-trifluoropentylcarbamoyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NCCCCC(F)(F)F)C1
InChIInChI=1S/C12H18F3NO3/c13-12(14,15)5-1-2-6-16-10(17)8-3-4-9(7-8)11(18)19/h8-9H,1-7H2,(H,16,17)(H,18,19)
InChIKeyBADJTOKAKRGZMY-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.34
Rot. Bonds6

About 3-(5,5,5-trifluoropentylcarbamoyl)cyclopentane-1-carboxylic acid

3-(5,5,5-trifluoropentylcarbamoyl)cyclopentane-1-carboxylic acid (PubChem CID 103551039) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-(5,5,5-trifluoropentylcarbamoyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(5,5,5-trifluoropentylcarbamoyl)cyclopentane-1-carboxylic acid
PubChem CID103551039
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name3-(5,5,5-trifluoropentylcarbamoyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NCCCCC(F)(F)F)C1
InChIInChI=1S/C12H18F3NO3/c13-12(14,15)5-1-2-6-16-10(17)8-3-4-9(7-8)11(18)19/h8-9H,1-7H2,(H,16,17)(H,18,19)
InChIKeyBADJTOKAKRGZMY-UHFFFAOYSA-N
XLogP2.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-Oxo-2-(3,3,3-trifluoropropylamino)ethyl]cyclopentyl]acetic acid
CID 55175329
3-(3,3,3-Trifluoropropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 55236954
2-[1-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]cyclopentyl]acetic acid
CID 60662964
3-Methyl-5-oxo-5-(2,2,2-trifluoroethylamino)pentanoic acid
CID 62965725
3-Methyl-5-oxo-5-(3,3,3-trifluoropropylamino)pentanoic acid
CID 63226078
5-Methyl-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]hexanoic acid
CID 64345154
5-Methyl-4-[2-(3,3,3-trifluoropropanoylamino)ethyl]hexanoic acid
CID 64346490
4-Ethyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 64348228
4-Ethyl-6-(3,3,3-trifluoropropanoylamino)hexanoic acid
CID 64349809
4-Methyl-6-(3,3,3-trifluoropropanoylamino)hexanoic acid
CID 64366120
4-Methyl-6-(4,4,4-trifluorobutanoylamino)hexanoic acid
CID 65710091
4-Ethyl-6-(4,4,4-trifluorobutanoylamino)hexanoic acid
CID 65710092

Frequently Asked Questions

What is the IUPAC name of 3-(5,5,5-trifluoropentylcarbamoyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(5,5,5-trifluoropentylcarbamoyl)cyclopentane-1-carboxylic acid (CID 103551039) is 3-(5,5,5-trifluoropentylcarbamoyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(5,5,5-trifluoropentylcarbamoyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(5,5,5-trifluoropentylcarbamoyl)cyclopentane-1-carboxylic acid is O=C(O)C1CCC(C(=O)NCCCCC(F)(F)F)C1.
What is the InChIKey of 3-(5,5,5-trifluoropentylcarbamoyl)cyclopentane-1-carboxylic acid?
The InChIKey is BADJTOKAKRGZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c13-12(14,15)5-1-2-6-16-10(17)8-3-4-9(7-8)11(18)19/h8-9H,1-7H2,(H,16,17)(H,18,19).
What are the key properties of 3-(5,5,5-trifluoropentylcarbamoyl)cyclopentane-1-carboxylic acid?
3-(5,5,5-trifluoropentylcarbamoyl)cyclopentane-1-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5,5-trifluoropentylcarbamoyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 103551039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).