4-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclohex-2-ene-1-carboxylic acid

C10H12F3NO3 — CID 166831060

IUPAC4-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)C1C=CC(CNC(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H12F3NO3/c11-10(12,13)9(17)14-5-6-1-3-7(4-2-6)8(15)16/h1,3,6-7H,2,4-5H2,(H,14,17)(H,15,16)
InChIKeyOXRRXHHGMGZUHD-UHFFFAOYSA-N
MW251.20 g/mol
LogP1.33
Rot. Bonds3

About 4-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclohex-2-ene-1-carboxylic acid

4-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclohex-2-ene-1-carboxylic acid (PubChem CID 166831060) has the molecular formula C10H12F3NO3 and a molecular weight of 251.20 g/mol. Its IUPAC name is 4-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclohex-2-ene-1-carboxylic acid
PubChem CID166831060
Molecular FormulaC10H12F3NO3
Molecular Weight251.20 g/mol
Exact Mass251.08
IUPAC Name4-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)C1C=CC(CNC(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H12F3NO3/c11-10(12,13)9(17)14-5-6-1-3-7(4-2-6)8(15)16/h1,3,6-7H,2,4-5H2,(H,14,17)(H,15,16)
InChIKeyOXRRXHHGMGZUHD-UHFFFAOYSA-N
XLogP1.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,6S)-6-[(2,2,2-trifluoroacetyl)amino]cyclohex-3-ene-1-carboxylic acid
CID 57316927
(1R)-cyclohex-3-ene-1-carboxylic acid;N-[(1R)-cyclohex-3-en-1-yl]-2,2,2-trifluoroacetamide
CID 159343397
6-(2,2,2-Trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 43396579
6-(3,3,3-Trifluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 63226613
(1S,6R)-6-(2,2,2-trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 93034388
(1S,6R)-6-(5,5,5-trifluoropentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 103837153
(1S,6R)-6-(2,2-difluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962620
(1S,6R)-6-(2,2,3,3-tetrafluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 106290335
6-(4,4,4-Trifluorobutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 113326807
(1S,6R)-6-(3,3,3-trifluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 113628038
(1S,6R)-6-(4,4,4-trifluorobutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 113628079
6-(2,2,3,3-Tetrafluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 114169136

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclohex-2-ene-1-carboxylic acid?
The IUPAC name of 4-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclohex-2-ene-1-carboxylic acid (CID 166831060) is 4-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclohex-2-ene-1-carboxylic acid is O=C(O)C1C=CC(CNC(=O)C(F)(F)F)CC1.
What is the InChIKey of 4-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclohex-2-ene-1-carboxylic acid?
The InChIKey is OXRRXHHGMGZUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO3/c11-10(12,13)9(17)14-5-6-1-3-7(4-2-6)8(15)16/h1,3,6-7H,2,4-5H2,(H,14,17)(H,15,16).
What are the key properties of 4-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclohex-2-ene-1-carboxylic acid?
4-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclohex-2-ene-1-carboxylic acid has a molecular weight of 251.20 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 166831060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).