2-[3,5-bis(trifluoromethyl)phenyl]-6-(dimethylaminomethylidene)cyclohexan-1-one

C17H17F6NO — CID 86761298

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-6-(dimethylaminomethylidene)cyclohexan-1-one
SMILESCN(C)C=C1CCCC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C17H17F6NO/c1-24(2)9-10-4-3-5-14(15(10)25)11-6-12(16(18,19)20)8-13(7-11)17(21,22)23/h6-9,14H,3-5H2,1-2H3
InChIKeyYPBPBOFJEVQSSI-UHFFFAOYSA-N
MW365.32 g/mol
LogP5.01
Rot. Bonds2

About 2-[3,5-bis(trifluoromethyl)phenyl]-6-(dimethylaminomethylidene)cyclohexan-1-one

2-[3,5-bis(trifluoromethyl)phenyl]-6-(dimethylaminomethylidene)cyclohexan-1-one (PubChem CID 86761298) has the molecular formula C17H17F6NO and a molecular weight of 365.32 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-6-(dimethylaminomethylidene)cyclohexan-1-one.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-6-(dimethylaminomethylidene)cyclohexan-1-one
PubChem CID86761298
Molecular FormulaC17H17F6NO
Molecular Weight365.32 g/mol
Exact Mass365.12
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-6-(dimethylaminomethylidene)cyclohexan-1-one
SMILESCN(C)C=C1CCCC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C17H17F6NO/c1-24(2)9-10-4-3-5-14(15(10)25)11-6-12(16(18,19)20)8-13(7-11)17(21,22)23/h6-9,14H,3-5H2,1-2H3
InChIKeyYPBPBOFJEVQSSI-UHFFFAOYSA-N
XLogP5.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.32
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-6-(dimethylaminomethylidene)cyclohexan-1-one?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-6-(dimethylaminomethylidene)cyclohexan-1-one (CID 86761298) is 2-[3,5-bis(trifluoromethyl)phenyl]-6-(dimethylaminomethylidene)cyclohexan-1-one.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-6-(dimethylaminomethylidene)cyclohexan-1-one?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-6-(dimethylaminomethylidene)cyclohexan-1-one is CN(C)C=C1CCCC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-6-(dimethylaminomethylidene)cyclohexan-1-one?
The InChIKey is YPBPBOFJEVQSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F6NO/c1-24(2)9-10-4-3-5-14(15(10)25)11-6-12(16(18,19)20)8-13(7-11)17(21,22)23/h6-9,14H,3-5H2,1-2H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-6-(dimethylaminomethylidene)cyclohexan-1-one?
2-[3,5-bis(trifluoromethyl)phenyl]-6-(dimethylaminomethylidene)cyclohexan-1-one has a molecular weight of 365.32 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-6-(dimethylaminomethylidene)cyclohexan-1-one is sourced from PubChem (CID 86761298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).