1-(4-tert-butyl-1-methylcyclohexyl)imino-1-[3-(trifluoromethyl)phenyl]propan-2-one;ethene;methane;1-propan-2-yl-4-propylbenzene

C36H54F3NO — CID 143971038

IUPAC1-(4-tert-butyl-1-methylcyclohexyl)imino-1-[3-(trifluoromethyl)phenyl]propan-2-one;ethene;methane;1-propan-2-yl-4-propylbenzene
SMILESC.C=C.CC(=O)/C(=N\C1(C)CCC(C(C)(C)C)CC1)c1cccc(C(F)(F)F)c1.CCCc1ccc(C(C)C)cc1
InChIInChI=1S/C21H28F3NO.C12H18.C2H4.CH4/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;1-4-5-11-6-8-12(9-7-11)10(2)3;1-2;/h6-8,13,16H,9-12H2,1-5H3;6-10H,4-5H2,1-3H3;1-2H2;1H4/b25-18+;;;
InChIKeyAKQIWIDQBOGTCK-YWCDJFPNSA-N
MW573.83 g/mol
LogP11.28
Rot. Bonds6

About 1-(4-tert-butyl-1-methylcyclohexyl)imino-1-[3-(trifluoromethyl)phenyl]propan-2-one;ethene;methane;1-propan-2-yl-4-propylbenzene

1-(4-tert-butyl-1-methylcyclohexyl)imino-1-[3-(trifluoromethyl)phenyl]propan-2-one;ethene;methane;1-propan-2-yl-4-propylbenzene (PubChem CID 143971038) has the molecular formula C36H54F3NO and a molecular weight of 573.83 g/mol. Its IUPAC name is 1-(4-tert-butyl-1-methylcyclohexyl)imino-1-[3-(trifluoromethyl)phenyl]propan-2-one;ethene;methane;1-propan-2-yl-4-propylbenzene.

Molecular Properties

Compound Name1-(4-tert-butyl-1-methylcyclohexyl)imino-1-[3-(trifluoromethyl)phenyl]propan-2-one;ethene;methane;1-propan-2-yl-4-propylbenzene
PubChem CID143971038
Molecular FormulaC36H54F3NO
Molecular Weight573.83 g/mol
Exact Mass573.42
IUPAC Name1-(4-tert-butyl-1-methylcyclohexyl)imino-1-[3-(trifluoromethyl)phenyl]propan-2-one;ethene;methane;1-propan-2-yl-4-propylbenzene
SMILESC.C=C.CC(=O)/C(=N\C1(C)CCC(C(C)(C)C)CC1)c1cccc(C(F)(F)F)c1.CCCc1ccc(C(C)C)cc1
InChIInChI=1S/C21H28F3NO.C12H18.C2H4.CH4/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;1-4-5-11-6-8-12(9-7-11)10(2)3;1-2;/h6-8,13,16H,9-12H2,1-5H3;6-10H,4-5H2,1-3H3;1-2H2;1H4/b25-18+;;;
InChIKeyAKQIWIDQBOGTCK-YWCDJFPNSA-N
XLogP11.28
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.83
LogP ≤ 511.28
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'}, {'alert_name': 'isolated_alkene', '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;ethene;methane;1-propan-2-yl-4-propylbenzene?
The IUPAC name of 1-(4-tert-butyl-1-methylcyclohexyl)imino-1-[3-(trifluoromethyl)phenyl]propan-2-one;ethene;methane;1-propan-2-yl-4-propylbenzene (CID 143971038) is 1-(4-tert-butyl-1-methylcyclohexyl)imino-1-[3-(trifluoromethyl)phenyl]propan-2-one;ethene;methane;1-propan-2-yl-4-propylbenzene.
What is the SMILES notation for 1-(4-tert-butyl-1-methylcyclohexyl)imino-1-[3-(trifluoromethyl)phenyl]propan-2-one;ethene;methane;1-propan-2-yl-4-propylbenzene?
The canonical SMILES for 1-(4-tert-butyl-1-methylcyclohexyl)imino-1-[3-(trifluoromethyl)phenyl]propan-2-one;ethene;methane;1-propan-2-yl-4-propylbenzene is C.C=C.CC(=O)/C(=N\C1(C)CCC(C(C)(C)C)CC1)c1cccc(C(F)(F)F)c1.CCCc1ccc(C(C)C)cc1.
What is the InChIKey of 1-(4-tert-butyl-1-methylcyclohexyl)imino-1-[3-(trifluoromethyl)phenyl]propan-2-one;ethene;methane;1-propan-2-yl-4-propylbenzene?
The InChIKey is AKQIWIDQBOGTCK-YWCDJFPNSA-N. The full InChI is InChI=1S/C21H28F3NO.C12H18.C2H4.CH4/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;1-4-5-11-6-8-12(9-7-11)10(2)3;1-2;/h6-8,13,16H,9-12H2,1-5H3;6-10H,4-5H2,1-3H3;1-2H2;1H4/b25-18+;;;.
What are the key properties of 1-(4-tert-butyl-1-methylcyclohexyl)imino-1-[3-(trifluoromethyl)phenyl]propan-2-one;ethene;methane;1-propan-2-yl-4-propylbenzene?
1-(4-tert-butyl-1-methylcyclohexyl)imino-1-[3-(trifluoromethyl)phenyl]propan-2-one;ethene;methane;1-propan-2-yl-4-propylbenzene has a molecular weight of 573.83 g/mol, XLogP of 11.28, 6 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;ethene;methane;1-propan-2-yl-4-propylbenzene is sourced from PubChem (CID 143971038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).