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

C13H20F3NO3 — CID 115521714

IUPAC3-(5,5,5-trifluoropentylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(C(=O)NCCCCC(F)(F)F)C1
InChIInChI=1S/C13H20F3NO3/c14-13(15,16)6-1-2-7-17-11(18)9-4-3-5-10(8-9)12(19)20/h9-10H,1-8H2,(H,17,18)(H,19,20)
InChIKeyMRVBHQXNYGXNJO-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.73
Rot. Bonds6

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

3-(5,5,5-trifluoropentylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 115521714) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 3-(5,5,5-trifluoropentylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(5,5,5-trifluoropentylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID115521714
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Name3-(5,5,5-trifluoropentylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(C(=O)NCCCCC(F)(F)F)C1
InChIInChI=1S/C13H20F3NO3/c14-13(15,16)6-1-2-7-17-11(18)9-4-3-5-10(8-9)12(19)20/h9-10H,1-8H2,(H,17,18)(H,19,20)
InChIKeyMRVBHQXNYGXNJO-UHFFFAOYSA-N
XLogP2.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.73
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

N-(5,5,5-trifluoropentyl)cyclopropanecarboxamide
CID 115491611
4-amino-3-methyl-N-(5,5,5-trifluoropentyl)cyclohexane-1-carboxamide
CID 115522321
3-amino-4-methyl-N-(5,5,5-trifluoropentyl)cyclohexane-1-carboxamide
CID 115522320
3-[3-(methylamino)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 55236170
(3R)-N-(5,5,5-trifluoropentyl)piperidine-3-carboxamide
CID 113327524
4-amino-3-methyl-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide
CID 115522308
cis-(1S,3R)-3-(3-cyclopentylpropylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114136262
5-methyl-N-(5,5,5-trifluoropentyl)piperidine-3-carboxamide
CID 113327649
N-(4,4,4-trifluorobutyl)bicyclo[3.1.0]hexane-3-carboxamide
CID 115522404
cis-(1R,3S)-3-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 114173658
cis-(1S,3R)-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 114092359
3-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 55175732

Frequently Asked Questions

What is the IUPAC name of 3-(5,5,5-trifluoropentylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(5,5,5-trifluoropentylcarbamoyl)cyclohexane-1-carboxylic acid (CID 115521714) is 3-(5,5,5-trifluoropentylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(5,5,5-trifluoropentylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(5,5,5-trifluoropentylcarbamoyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(C(=O)NCCCCC(F)(F)F)C1.
What is the InChIKey of 3-(5,5,5-trifluoropentylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is MRVBHQXNYGXNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3/c14-13(15,16)6-1-2-7-17-11(18)9-4-3-5-10(8-9)12(19)20/h9-10H,1-8H2,(H,17,18)(H,19,20).
What are the key properties of 3-(5,5,5-trifluoropentylcarbamoyl)cyclohexane-1-carboxylic acid?
3-(5,5,5-trifluoropentylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of 2.73, 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)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115521714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).