[(1R,4S)-4-[(2,2,2-trifluoroacetyl)amino]cyclohex-2-en-1-yl] acetate

C10H12F3NO3 — CID 22212929

IUPAC[(1R,4S)-4-[(2,2,2-trifluoroacetyl)amino]cyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H](NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H12F3NO3/c1-6(15)17-8-4-2-7(3-5-8)14-9(16)10(11,12)13/h2,4,7-8H,3,5H2,1H3,(H,14,16)/t7-,8+/m1/s1
InChIKeyBPANAIYVIYIISG-SFYZADRCSA-N
MW251.20 g/mol
LogP1.32
Rot. Bonds2

About [(1R,4S)-4-[(2,2,2-trifluoroacetyl)amino]cyclohex-2-en-1-yl] acetate

[(1R,4S)-4-[(2,2,2-trifluoroacetyl)amino]cyclohex-2-en-1-yl] acetate (PubChem CID 22212929) has the molecular formula C10H12F3NO3 and a molecular weight of 251.20 g/mol. Its IUPAC name is [(1R,4S)-4-[(2,2,2-trifluoroacetyl)amino]cyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4S)-4-[(2,2,2-trifluoroacetyl)amino]cyclohex-2-en-1-yl] acetate
PubChem CID22212929
Molecular FormulaC10H12F3NO3
Molecular Weight251.20 g/mol
Exact Mass251.08
IUPAC Name[(1R,4S)-4-[(2,2,2-trifluoroacetyl)amino]cyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H](NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H12F3NO3/c1-6(15)17-8-4-2-7(3-5-8)14-9(16)10(11,12)13/h2,4,7-8H,3,5H2,1H3,(H,14,16)/t7-,8+/m1/s1
InChIKeyBPANAIYVIYIISG-SFYZADRCSA-N
XLogP1.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexene, 3-acetoxy-6-trifluoroacetamido-, cis-
CID 538569
Cyclohexene, 3-trifluoroacetamido-6-trifluoroacetoxy-, cis-
CID 555998
N-(4-(Acetyloxy)-2-cyclohexen-1-yl)acetamide
CID 538537
[(1S,4R)-4-[(2,2,2-trifluoroacetyl)amino]cyclohex-2-en-1-yl] 2,2,2-trifluoroacetate
CID 22214554
N-[3-chloro-4-(trifluoromethoxy)cyclohex-2-en-1-yl]acetamide
CID 162576484
[(1R,4S)-4-acetamidocyclohex-2-en-1-yl] acetate
CID 12651625
[(1S,4R)-4-acetamidocyclohex-2-en-1-yl] acetate
CID 53716012
trans-1-Acetoxy-4-(tert-butoxycarbonylamino)-2-cyclohexene
CID 69178218
[(1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate
CID 69178219
[4-[(2-Methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate
CID 69178220
[(1R,4S)-4-(methoxycarbonylamino)cyclohex-2-en-1-yl] acetate
CID 163878824
[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate
CID 10934076

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-[(2,2,2-trifluoroacetyl)amino]cyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1R,4S)-4-[(2,2,2-trifluoroacetyl)amino]cyclohex-2-en-1-yl] acetate (CID 22212929) is [(1R,4S)-4-[(2,2,2-trifluoroacetyl)amino]cyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,4S)-4-[(2,2,2-trifluoroacetyl)amino]cyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1R,4S)-4-[(2,2,2-trifluoroacetyl)amino]cyclohex-2-en-1-yl] acetate is CC(=O)O[C@H]1C=C[C@@H](NC(=O)C(F)(F)F)CC1.
What is the InChIKey of [(1R,4S)-4-[(2,2,2-trifluoroacetyl)amino]cyclohex-2-en-1-yl] acetate?
The InChIKey is BPANAIYVIYIISG-SFYZADRCSA-N. The full InChI is InChI=1S/C10H12F3NO3/c1-6(15)17-8-4-2-7(3-5-8)14-9(16)10(11,12)13/h2,4,7-8H,3,5H2,1H3,(H,14,16)/t7-,8+/m1/s1.
What are the key properties of [(1R,4S)-4-[(2,2,2-trifluoroacetyl)amino]cyclohex-2-en-1-yl] acetate?
[(1R,4S)-4-[(2,2,2-trifluoroacetyl)amino]cyclohex-2-en-1-yl] acetate has a molecular weight of 251.20 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-[(2,2,2-trifluoroacetyl)amino]cyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 22212929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).