3-(3,3,3-trifluoropropylcarbamoyl)cyclohexane-1-carboxylic acid

C11H16F3NO3 — CID 55236954

IUPAC3-(3,3,3-trifluoropropylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(C(=O)NCCC(F)(F)F)C1
InChIInChI=1S/C11H16F3NO3/c12-11(13,14)4-5-15-9(16)7-2-1-3-8(6-7)10(17)18/h7-8H,1-6H2,(H,15,16)(H,17,18)
InChIKeyAWICSDREGBEKTK-UHFFFAOYSA-N
MW267.25 g/mol
LogP1.95
Rot. Bonds4

About 3-(3,3,3-trifluoropropylcarbamoyl)cyclohexane-1-carboxylic acid

3-(3,3,3-trifluoropropylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 55236954) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is 3-(3,3,3-trifluoropropylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3,3,3-trifluoropropylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID55236954
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Name3-(3,3,3-trifluoropropylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(C(=O)NCCC(F)(F)F)C1
InChIInChI=1S/C11H16F3NO3/c12-11(13,14)4-5-15-9(16)7-2-1-3-8(6-7)10(17)18/h7-8H,1-6H2,(H,15,16)(H,17,18)
InChIKeyAWICSDREGBEKTK-UHFFFAOYSA-N
XLogP1.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3,3-trifluoropropylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(3,3,3-trifluoropropylcarbamoyl)cyclohexane-1-carboxylic acid (CID 55236954) is 3-(3,3,3-trifluoropropylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(3,3,3-trifluoropropylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(3,3,3-trifluoropropylcarbamoyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(C(=O)NCCC(F)(F)F)C1.
What is the InChIKey of 3-(3,3,3-trifluoropropylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is AWICSDREGBEKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO3/c12-11(13,14)4-5-15-9(16)7-2-1-3-8(6-7)10(17)18/h7-8H,1-6H2,(H,15,16)(H,17,18).
What are the key properties of 3-(3,3,3-trifluoropropylcarbamoyl)cyclohexane-1-carboxylic acid?
3-(3,3,3-trifluoropropylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 267.25 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,3-trifluoropropylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 55236954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).