1-(4-tert-butyl-1-methylcyclohexyl)imino-1-[3-(trifluoromethyl)phenyl]propan-2-one

C21H28F3NO — CID 143971039

IUPAC1-(4-tert-butyl-1-methylcyclohexyl)imino-1-[3-(trifluoromethyl)phenyl]propan-2-one
SMILESCC(=O)/C(=N\C1(C)CCC(C(C)(C)C)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H28F3NO/c1-14(26)18(15-7-6-8-17(13-15)21(22,23)24)25-20(5)11-9-16(10-12-20)19(2,3)4/h6-8,13,16H,9-12H2,1-5H3/b25-18+
InChIKeyDZKPRSYKDADKJA-XIEYBQDHSA-N
MW367.46 g/mol
LogP6.08
Rot. Bonds3

About 1-(4-tert-butyl-1-methylcyclohexyl)imino-1-[3-(trifluoromethyl)phenyl]propan-2-one

1-(4-tert-butyl-1-methylcyclohexyl)imino-1-[3-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 143971039) has the molecular formula C21H28F3NO and a molecular weight of 367.46 g/mol. Its IUPAC name is 1-(4-tert-butyl-1-methylcyclohexyl)imino-1-[3-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-(4-tert-butyl-1-methylcyclohexyl)imino-1-[3-(trifluoromethyl)phenyl]propan-2-one
PubChem CID143971039
Molecular FormulaC21H28F3NO
Molecular Weight367.46 g/mol
Exact Mass367.21
IUPAC Name1-(4-tert-butyl-1-methylcyclohexyl)imino-1-[3-(trifluoromethyl)phenyl]propan-2-one
SMILESCC(=O)/C(=N\C1(C)CCC(C(C)(C)C)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H28F3NO/c1-14(26)18(15-7-6-8-17(13-15)21(22,23)24)25-20(5)11-9-16(10-12-20)19(2,3)4/h6-8,13,16H,9-12H2,1-5H3/b25-18+
InChIKeyDZKPRSYKDADKJA-XIEYBQDHSA-N
XLogP6.08
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.46
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1-methylcyclohexyl)imino-1-[3-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-(4-tert-butyl-1-methylcyclohexyl)imino-1-[3-(trifluoromethyl)phenyl]propan-2-one (CID 143971039) is 1-(4-tert-butyl-1-methylcyclohexyl)imino-1-[3-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-(4-tert-butyl-1-methylcyclohexyl)imino-1-[3-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-(4-tert-butyl-1-methylcyclohexyl)imino-1-[3-(trifluoromethyl)phenyl]propan-2-one is CC(=O)/C(=N\C1(C)CCC(C(C)(C)C)CC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(4-tert-butyl-1-methylcyclohexyl)imino-1-[3-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is DZKPRSYKDADKJA-XIEYBQDHSA-N. The full InChI is InChI=1S/C21H28F3NO/c1-14(26)18(15-7-6-8-17(13-15)21(22,23)24)25-20(5)11-9-16(10-12-20)19(2,3)4/h6-8,13,16H,9-12H2,1-5H3/b25-18+.
What are the key properties of 1-(4-tert-butyl-1-methylcyclohexyl)imino-1-[3-(trifluoromethyl)phenyl]propan-2-one?
1-(4-tert-butyl-1-methylcyclohexyl)imino-1-[3-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 367.46 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1-methylcyclohexyl)imino-1-[3-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 143971039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).