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

C16H18F3NO — CID 611354

IUPAC5,5-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(NCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H18F3NO/c1-15(2)8-13(7-14(21)9-15)20-10-11-4-3-5-12(6-11)16(17,18)19/h3-7,20H,8-10H2,1-2H3
InChIKeyMJVOPZSRCQXXHC-UHFFFAOYSA-N
MW297.32 g/mol
LogP4.07
Rot. Bonds3

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

5,5-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclohex-2-en-1-one (PubChem CID 611354) has the molecular formula C16H18F3NO and a molecular weight of 297.32 g/mol. Its IUPAC name is 5,5-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclohex-2-en-1-one
PubChem CID611354
Molecular FormulaC16H18F3NO
Molecular Weight297.32 g/mol
Exact Mass297.13
IUPAC Name5,5-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(NCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H18F3NO/c1-15(2)8-13(7-14(21)9-15)20-10-11-4-3-5-12(6-11)16(17,18)19/h3-7,20H,8-10H2,1-2H3
InChIKeyMJVOPZSRCQXXHC-UHFFFAOYSA-N
XLogP4.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclohex-2-en-1-one (CID 611354) is 5,5-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclohex-2-en-1-one is CC1(C)CC(=O)C=C(NCc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 5,5-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclohex-2-en-1-one?
The InChIKey is MJVOPZSRCQXXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO/c1-15(2)8-13(7-14(21)9-15)20-10-11-4-3-5-12(6-11)16(17,18)19/h3-7,20H,8-10H2,1-2H3.
What are the key properties of 5,5-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclohex-2-en-1-one?
5,5-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclohex-2-en-1-one has a molecular weight of 297.32 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclohex-2-en-1-one is sourced from PubChem (CID 611354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).