3-(4,4,4-trifluorobutylcarbamoyl)cyclopentane-1-carboxylic acid

C11H16F3NO3 — CID 103551040

IUPAC3-(4,4,4-trifluorobutylcarbamoyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NCCCC(F)(F)F)C1
InChIInChI=1S/C11H16F3NO3/c12-11(13,14)4-1-5-15-9(16)7-2-3-8(6-7)10(17)18/h7-8H,1-6H2,(H,15,16)(H,17,18)
InChIKeyDMLADINGXQRETB-UHFFFAOYSA-N
MW267.25 g/mol
LogP1.95
Rot. Bonds5

About 3-(4,4,4-trifluorobutylcarbamoyl)cyclopentane-1-carboxylic acid

3-(4,4,4-trifluorobutylcarbamoyl)cyclopentane-1-carboxylic acid (PubChem CID 103551040) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is 3-(4,4,4-trifluorobutylcarbamoyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(4,4,4-trifluorobutylcarbamoyl)cyclopentane-1-carboxylic acid
PubChem CID103551040
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Name3-(4,4,4-trifluorobutylcarbamoyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NCCCC(F)(F)F)C1
InChIInChI=1S/C11H16F3NO3/c12-11(13,14)4-1-5-15-9(16)7-2-3-8(6-7)10(17)18/h7-8H,1-6H2,(H,15,16)(H,17,18)
InChIKeyDMLADINGXQRETB-UHFFFAOYSA-N
XLogP1.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 51.95
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-(4,4,4-trifluorobutylcarbamoyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(4,4,4-trifluorobutylcarbamoyl)cyclopentane-1-carboxylic acid (CID 103551040) is 3-(4,4,4-trifluorobutylcarbamoyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(4,4,4-trifluorobutylcarbamoyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(4,4,4-trifluorobutylcarbamoyl)cyclopentane-1-carboxylic acid is O=C(O)C1CCC(C(=O)NCCCC(F)(F)F)C1.
What is the InChIKey of 3-(4,4,4-trifluorobutylcarbamoyl)cyclopentane-1-carboxylic acid?
The InChIKey is DMLADINGXQRETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO3/c12-11(13,14)4-1-5-15-9(16)7-2-3-8(6-7)10(17)18/h7-8H,1-6H2,(H,15,16)(H,17,18).
What are the key properties of 3-(4,4,4-trifluorobutylcarbamoyl)cyclopentane-1-carboxylic acid?
3-(4,4,4-trifluorobutylcarbamoyl)cyclopentane-1-carboxylic acid has a molecular weight of 267.25 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,4-trifluorobutylcarbamoyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 103551040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).