3-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid

C13H20F3NO3 — CID 63783508

IUPAC3-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCCN(CC(F)(F)F)C(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C13H20F3NO3/c1-2-6-17(8-13(14,15)16)11(18)9-4-3-5-10(7-9)12(19)20/h9-10H,2-8H2,1H3,(H,19,20)
InChIKeyCBWFHIBHQJWFDG-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.68
Rot. Bonds5

About 3-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid

3-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 63783508) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 3-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID63783508
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Name3-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCCN(CC(F)(F)F)C(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C13H20F3NO3/c1-2-6-17(8-13(14,15)16)11(18)9-4-3-5-10(7-9)12(19)20/h9-10H,2-8H2,1H3,(H,19,20)
InChIKeyCBWFHIBHQJWFDG-UHFFFAOYSA-N
XLogP2.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[Methyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 55235594
3-[1-(2,2-Difluoro-1-methylcyclopropanecarbonyl)piperidin-3-yl]propanoic acid
CID 122108448
6-Cyclohexyl-6-[methyl-(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 59927995
3-(2,2,2-Trifluoroethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 55235590
3-(3,3,3-Trifluoropropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 55236954
2-[1-[2-[Methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cyclohexyl]acetic acid
CID 60890411
2-[1-[2-Oxo-2-[propyl(2,2,2-trifluoroethyl)amino]ethyl]cyclopentyl]acetic acid
CID 61070027
2-[1-[2-Oxo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]cyclopentyl]acetic acid
CID 61070566
2-[1-[2-[Methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cyclopentyl]acetic acid
CID 61071690
2-[1-[2-[Ethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cyclohexyl]acetic acid
CID 61603555
2-[1-[2-[Ethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cyclopentyl]acetic acid
CID 61603586
3-[1-(Trifluoroacetyl)piperidin-3-yl]propanoic acid
CID 61706900

Frequently Asked Questions

What is the IUPAC name of 3-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 63783508) is 3-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid is CCCN(CC(F)(F)F)C(=O)C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is CBWFHIBHQJWFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-2-6-17(8-13(14,15)16)11(18)9-4-3-5-10(7-9)12(19)20/h9-10H,2-8H2,1H3,(H,19,20).
What are the key properties of 3-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid?
3-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63783508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).