6-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C12H16F3NO3 — CID 55011704

IUPAC6-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCN(CC(F)(F)F)C(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C12H16F3NO3/c1-2-16(7-12(13,14)15)10(17)8-5-3-4-6-9(8)11(18)19/h3-4,8-9H,2,5-7H2,1H3,(H,18,19)
InChIKeyQUPXPJGLUIZSBP-UHFFFAOYSA-N
MW279.26 g/mol
LogP2.06
Rot. Bonds4

About 6-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 55011704) has the molecular formula C12H16F3NO3 and a molecular weight of 279.26 g/mol. Its IUPAC name is 6-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID55011704
Molecular FormulaC12H16F3NO3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Name6-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCN(CC(F)(F)F)C(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C12H16F3NO3/c1-2-16(7-12(13,14)15)10(17)8-5-3-4-6-9(8)11(18)19/h3-4,8-9H,2,5-7H2,1H3,(H,18,19)
InChIKeyQUPXPJGLUIZSBP-UHFFFAOYSA-N
XLogP2.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,6R)-6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962177
6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60949932
(1S,6S)-6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 36690462
2-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 55011705
(1S,6R)-6-[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962048
(1S,6R)-6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 7030737
2-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60948916
(2R,5S)-5-[ethyl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945104
6-[ethyl(oxolan-3-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60950820
(1S,6R)-6-[bis(prop-2-enyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104961983
N-ethyl-2-nitro-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
CID 78888327
2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120975228

Frequently Asked Questions

What is the IUPAC name of 6-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 55011704) is 6-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCN(CC(F)(F)F)C(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is QUPXPJGLUIZSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3/c1-2-16(7-12(13,14)15)10(17)8-5-3-4-6-9(8)11(18)19/h3-4,8-9H,2,5-7H2,1H3,(H,18,19).
What are the key properties of 6-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 279.26 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 55011704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).