(1R)-cyclohex-3-ene-1-carboxylic acid;N-[(1R)-cyclohex-3-en-1-yl]-2,2,2-trifluoroacetamide

C15H20F3NO3 — CID 159343397

IUPAC(1R)-cyclohex-3-ene-1-carboxylic acid;N-[(1R)-cyclohex-3-en-1-yl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@H]1CC=CCC1)C(F)(F)F.O=C(O)[C@H]1CC=CCC1
InChIInChI=1S/C8H10F3NO.C7H10O2/c9-8(10,11)7(13)12-6-4-2-1-3-5-6;8-7(9)6-4-2-1-3-5-6/h1-2,6H,3-5H2,(H,12,13);1-2,6H,3-5H2,(H,8,9)/t2*6-/m00/s1
InChIKeyLGKKZTKNTBFTKN-HKGPVOKGSA-N
MW319.32 g/mol
LogP3.20
Rot. Bonds2

About (1R)-cyclohex-3-ene-1-carboxylic acid;N-[(1R)-cyclohex-3-en-1-yl]-2,2,2-trifluoroacetamide

(1R)-cyclohex-3-ene-1-carboxylic acid;N-[(1R)-cyclohex-3-en-1-yl]-2,2,2-trifluoroacetamide (PubChem CID 159343397) has the molecular formula C15H20F3NO3 and a molecular weight of 319.32 g/mol. Its IUPAC name is (1R)-cyclohex-3-ene-1-carboxylic acid;N-[(1R)-cyclohex-3-en-1-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound Name(1R)-cyclohex-3-ene-1-carboxylic acid;N-[(1R)-cyclohex-3-en-1-yl]-2,2,2-trifluoroacetamide
PubChem CID159343397
Molecular FormulaC15H20F3NO3
Molecular Weight319.32 g/mol
Exact Mass319.14
IUPAC Name(1R)-cyclohex-3-ene-1-carboxylic acid;N-[(1R)-cyclohex-3-en-1-yl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@H]1CC=CCC1)C(F)(F)F.O=C(O)[C@H]1CC=CCC1
InChIInChI=1S/C8H10F3NO.C7H10O2/c9-8(10,11)7(13)12-6-4-2-1-3-5-6;8-7(9)6-4-2-1-3-5-6/h1-2,6H,3-5H2,(H,12,13);1-2,6H,3-5H2,(H,8,9)/t2*6-/m00/s1
InChIKeyLGKKZTKNTBFTKN-HKGPVOKGSA-N
XLogP3.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-cyclohex-3-ene-1-carboxylic acid;N-[(1R)-cyclohex-3-en-1-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of (1R)-cyclohex-3-ene-1-carboxylic acid;N-[(1R)-cyclohex-3-en-1-yl]-2,2,2-trifluoroacetamide (CID 159343397) is (1R)-cyclohex-3-ene-1-carboxylic acid;N-[(1R)-cyclohex-3-en-1-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for (1R)-cyclohex-3-ene-1-carboxylic acid;N-[(1R)-cyclohex-3-en-1-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for (1R)-cyclohex-3-ene-1-carboxylic acid;N-[(1R)-cyclohex-3-en-1-yl]-2,2,2-trifluoroacetamide is O=C(N[C@H]1CC=CCC1)C(F)(F)F.O=C(O)[C@H]1CC=CCC1.
What is the InChIKey of (1R)-cyclohex-3-ene-1-carboxylic acid;N-[(1R)-cyclohex-3-en-1-yl]-2,2,2-trifluoroacetamide?
The InChIKey is LGKKZTKNTBFTKN-HKGPVOKGSA-N. The full InChI is InChI=1S/C8H10F3NO.C7H10O2/c9-8(10,11)7(13)12-6-4-2-1-3-5-6;8-7(9)6-4-2-1-3-5-6/h1-2,6H,3-5H2,(H,12,13);1-2,6H,3-5H2,(H,8,9)/t2*6-/m00/s1.
What are the key properties of (1R)-cyclohex-3-ene-1-carboxylic acid;N-[(1R)-cyclohex-3-en-1-yl]-2,2,2-trifluoroacetamide?
(1R)-cyclohex-3-ene-1-carboxylic acid;N-[(1R)-cyclohex-3-en-1-yl]-2,2,2-trifluoroacetamide has a molecular weight of 319.32 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-cyclohex-3-ene-1-carboxylic acid;N-[(1R)-cyclohex-3-en-1-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 159343397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).