5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclohex-2-en-1-one

C15H13F6NO — CID 155535318

IUPAC5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclohex-2-en-1-one
SMILESO=C1C=C(NCc2cccc(C(F)(F)F)c2)CC(C(F)(F)F)C1
InChIInChI=1S/C15H13F6NO/c16-14(17,18)10-3-1-2-9(4-10)8-22-12-5-11(15(19,20)21)6-13(23)7-12/h1-4,7,11,22H,5-6,8H2
InChIKeyWIJFRHVWHAGEHS-UHFFFAOYSA-N
MW337.26 g/mol
LogP4.22
Rot. Bonds3

About 5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclohex-2-en-1-one

5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclohex-2-en-1-one (PubChem CID 155535318) has the molecular formula C15H13F6NO and a molecular weight of 337.26 g/mol. Its IUPAC name is 5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclohex-2-en-1-one
PubChem CID155535318
Molecular FormulaC15H13F6NO
Molecular Weight337.26 g/mol
Exact Mass337.09
IUPAC Name5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclohex-2-en-1-one
SMILESO=C1C=C(NCc2cccc(C(F)(F)F)c2)CC(C(F)(F)F)C1
InChIInChI=1S/C15H13F6NO/c16-14(17,18)10-3-1-2-9(4-10)8-22-12-5-11(15(19,20)21)6-13(23)7-12/h1-4,7,11,22H,5-6,8H2
InChIKeyWIJFRHVWHAGEHS-UHFFFAOYSA-N
XLogP4.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclohex-2-en-1-one?
The IUPAC name of 5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclohex-2-en-1-one (CID 155535318) is 5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclohex-2-en-1-one.
What is the SMILES notation for 5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclohex-2-en-1-one?
The canonical SMILES for 5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclohex-2-en-1-one is O=C1C=C(NCc2cccc(C(F)(F)F)c2)CC(C(F)(F)F)C1.
What is the InChIKey of 5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclohex-2-en-1-one?
The InChIKey is WIJFRHVWHAGEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F6NO/c16-14(17,18)10-3-1-2-9(4-10)8-22-12-5-11(15(19,20)21)6-13(23)7-12/h1-4,7,11,22H,5-6,8H2.
What are the key properties of 5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclohex-2-en-1-one?
5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclohex-2-en-1-one has a molecular weight of 337.26 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclohex-2-en-1-one is sourced from PubChem (CID 155535318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).