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

C10H9F6NO3 — CID 22214554

IUPAC[(1S,4R)-4-[(2,2,2-trifluoroacetyl)amino]cyclohex-2-en-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(N[C@H]1C=C[C@@H](OC(=O)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C10H9F6NO3/c11-9(12,13)7(18)17-5-1-3-6(4-2-5)20-8(19)10(14,15)16/h1,3,5-6H,2,4H2,(H,17,18)/t5-,6+/m0/s1
InChIKeyYWQJFNGCPFMAAL-NTSWFWBYSA-N
MW305.17 g/mol
LogP1.86
Rot. Bonds2

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

[(1S,4R)-4-[(2,2,2-trifluoroacetyl)amino]cyclohex-2-en-1-yl] 2,2,2-trifluoroacetate (PubChem CID 22214554) has the molecular formula C10H9F6NO3 and a molecular weight of 305.17 g/mol. Its IUPAC name is [(1S,4R)-4-[(2,2,2-trifluoroacetyl)amino]cyclohex-2-en-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1S,4R)-4-[(2,2,2-trifluoroacetyl)amino]cyclohex-2-en-1-yl] 2,2,2-trifluoroacetate
PubChem CID22214554
Molecular FormulaC10H9F6NO3
Molecular Weight305.17 g/mol
Exact Mass305.05
IUPAC Name[(1S,4R)-4-[(2,2,2-trifluoroacetyl)amino]cyclohex-2-en-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(N[C@H]1C=C[C@@H](OC(=O)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C10H9F6NO3/c11-9(12,13)7(18)17-5-1-3-6(4-2-5)20-8(19)10(14,15)16/h1,3,5-6H,2,4H2,(H,17,18)/t5-,6+/m0/s1
InChIKeyYWQJFNGCPFMAAL-NTSWFWBYSA-N
XLogP1.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 51.86
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
[(1R,4S)-4-[(2,2,2-trifluoroacetyl)amino]cyclohex-2-en-1-yl] acetate
CID 22212929
[(1R,4S)-4-acetamidocyclohex-2-en-1-yl] acetate
CID 12651625
[(1S,4R)-4-acetamidocyclohex-2-en-1-yl] acetate
CID 53716012
[(1R,4S)-4-(methoxycarbonylamino)cyclohex-2-en-1-yl] acetate
CID 163878824
[(1R,4S)-4-(prop-2-enylamino)cyclohex-2-en-1-yl] acetate
CID 15268440
[(1S,4R)-4-(prop-2-enylamino)cyclohex-2-en-1-yl] acetate
CID 101685409

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-[(2,2,2-trifluoroacetyl)amino]cyclohex-2-en-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1S,4R)-4-[(2,2,2-trifluoroacetyl)amino]cyclohex-2-en-1-yl] 2,2,2-trifluoroacetate (CID 22214554) is [(1S,4R)-4-[(2,2,2-trifluoroacetyl)amino]cyclohex-2-en-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1S,4R)-4-[(2,2,2-trifluoroacetyl)amino]cyclohex-2-en-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1S,4R)-4-[(2,2,2-trifluoroacetyl)amino]cyclohex-2-en-1-yl] 2,2,2-trifluoroacetate is O=C(N[C@H]1C=C[C@@H](OC(=O)C(F)(F)F)CC1)C(F)(F)F.
What is the InChIKey of [(1S,4R)-4-[(2,2,2-trifluoroacetyl)amino]cyclohex-2-en-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is YWQJFNGCPFMAAL-NTSWFWBYSA-N. The full InChI is InChI=1S/C10H9F6NO3/c11-9(12,13)7(18)17-5-1-3-6(4-2-5)20-8(19)10(14,15)16/h1,3,5-6H,2,4H2,(H,17,18)/t5-,6+/m0/s1.
What are the key properties of [(1S,4R)-4-[(2,2,2-trifluoroacetyl)amino]cyclohex-2-en-1-yl] 2,2,2-trifluoroacetate?
[(1S,4R)-4-[(2,2,2-trifluoroacetyl)amino]cyclohex-2-en-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 305.17 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-[(2,2,2-trifluoroacetyl)amino]cyclohex-2-en-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 22214554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).