3,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylimino]cyclohexan-1-one

C16H18F3NO — CID 7307980

IUPAC3,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylimino]cyclohexan-1-one
SMILESCC1(C)CC(=O)C/C(=N\Cc2cccc(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/h3-6H,7-10H2,1-2H3/b20-13+
InChIKeyKYYUZFAMBJSROI-DEDYPNTBSA-N
MW297.32 g/mol
LogP4.43
Rot. Bonds2

About 3,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylimino]cyclohexan-1-one

3,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylimino]cyclohexan-1-one (PubChem CID 7307980) has the molecular formula C16H18F3NO and a molecular weight of 297.32 g/mol. Its IUPAC name is 3,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylimino]cyclohexan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylimino]cyclohexan-1-one
PubChem CID7307980
Molecular FormulaC16H18F3NO
Molecular Weight297.32 g/mol
Exact Mass297.13
IUPAC Name3,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylimino]cyclohexan-1-one
SMILESCC1(C)CC(=O)C/C(=N\Cc2cccc(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/h3-6H,7-10H2,1-2H3/b20-13+
InChIKeyKYYUZFAMBJSROI-DEDYPNTBSA-N
XLogP4.43
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazinan-2-imine
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CID 136848013
acetic acid;[3-(trifluoromethyl)phenyl]methanol
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CID 163878102
1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]cyclobutan-1-amine
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1-[[3-(trifluoromethyl)phenyl]methyl]cycloheptan-1-amine
CID 62621040
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3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol
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CID 79057674
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CID 111268519

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylimino]cyclohexan-1-one?
The IUPAC name of 3,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylimino]cyclohexan-1-one (CID 7307980) is 3,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylimino]cyclohexan-1-one.
What is the SMILES notation for 3,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylimino]cyclohexan-1-one?
The canonical SMILES for 3,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylimino]cyclohexan-1-one is CC1(C)CC(=O)C/C(=N\Cc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 3,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylimino]cyclohexan-1-one?
The InChIKey is KYYUZFAMBJSROI-DEDYPNTBSA-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/h3-6H,7-10H2,1-2H3/b20-13+.
What are the key properties of 3,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylimino]cyclohexan-1-one?
3,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylimino]cyclohexan-1-one has a molecular weight of 297.32 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylimino]cyclohexan-1-one is sourced from PubChem (CID 7307980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).