[2-(2,2,2-trifluoroacetyl)iminocyclohexyl] benzoate

C15H14F3NO3 — CID 134843169

IUPAC[2-(2,2,2-trifluoroacetyl)iminocyclohexyl] benzoate
SMILESO=C(OC1CCCC/C1=N\C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C15H14F3NO3/c16-15(17,18)14(21)19-11-8-4-5-9-12(11)22-13(20)10-6-2-1-3-7-10/h1-3,6-7,12H,4-5,8-9H2/b19-11+
InChIKeyJDTBVOWFOSPJOG-YBFXNURJSA-N
MW313.27 g/mol
LogP3.32
Rot. Bonds2

About [2-(2,2,2-trifluoroacetyl)iminocyclohexyl] benzoate

[2-(2,2,2-trifluoroacetyl)iminocyclohexyl] benzoate (PubChem CID 134843169) has the molecular formula C15H14F3NO3 and a molecular weight of 313.27 g/mol. Its IUPAC name is [2-(2,2,2-trifluoroacetyl)iminocyclohexyl] benzoate.

Molecular Properties

Compound Name[2-(2,2,2-trifluoroacetyl)iminocyclohexyl] benzoate
PubChem CID134843169
Molecular FormulaC15H14F3NO3
Molecular Weight313.27 g/mol
Exact Mass313.09
IUPAC Name[2-(2,2,2-trifluoroacetyl)iminocyclohexyl] benzoate
SMILESO=C(OC1CCCC/C1=N\C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C15H14F3NO3/c16-15(17,18)14(21)19-11-8-4-5-9-12(11)22-13(20)10-6-2-1-3-7-10/h1-3,6-7,12H,4-5,8-9H2/b19-11+
InChIKeyJDTBVOWFOSPJOG-YBFXNURJSA-N
XLogP3.32
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3,4-Difluorobenzoic acid, cyclohexyl ester
CID 52464835
Benzoic acid alpha-(trifluoromethyl)benzyl ester
CID 10880475
2,4-Difluorobenzoic acid, cyclohexyl ester
CID 52555456
2,5-Difluorobenzoic acid, cyclohexyl ester
CID 91717369
4-Trifluoromethylbenzoic acid, cyclohexyl ester
CID 557708
(4-Hydroxyiminocyclohexyl) benzoate
CID 570653
1,1,1-Trifluorobut-3-en-2-yl benzoate
CID 53349581
[(1R)-1-cyano-3,3,3-trifluoropropyl] benzoate
CID 155935610
3,5-Bis(hydroxyimino)-4-oxocyclohexyl benzoate
CID 9566784
4-Benzoyloxy-2,6-dihydroxyiminocyclohexanone
CID 6745359
3-Trifluoromethylbenzoic acid, cyclohexyl ester
CID 599270
Benzoic anhydride mono-[(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl)imine
CID 5369685

Frequently Asked Questions

What is the IUPAC name of [2-(2,2,2-trifluoroacetyl)iminocyclohexyl] benzoate?
The IUPAC name of [2-(2,2,2-trifluoroacetyl)iminocyclohexyl] benzoate (CID 134843169) is [2-(2,2,2-trifluoroacetyl)iminocyclohexyl] benzoate.
What is the SMILES notation for [2-(2,2,2-trifluoroacetyl)iminocyclohexyl] benzoate?
The canonical SMILES for [2-(2,2,2-trifluoroacetyl)iminocyclohexyl] benzoate is O=C(OC1CCCC/C1=N\C(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of [2-(2,2,2-trifluoroacetyl)iminocyclohexyl] benzoate?
The InChIKey is JDTBVOWFOSPJOG-YBFXNURJSA-N. The full InChI is InChI=1S/C15H14F3NO3/c16-15(17,18)14(21)19-11-8-4-5-9-12(11)22-13(20)10-6-2-1-3-7-10/h1-3,6-7,12H,4-5,8-9H2/b19-11+.
What are the key properties of [2-(2,2,2-trifluoroacetyl)iminocyclohexyl] benzoate?
[2-(2,2,2-trifluoroacetyl)iminocyclohexyl] benzoate has a molecular weight of 313.27 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2,2-trifluoroacetyl)iminocyclohexyl] benzoate is sourced from PubChem (CID 134843169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).