2-methylbutane;1-methyl-4-(4-methylcyclohexyl)-2H-pyridine;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone

C29H44F3NO — CID 143379551

IUPAC2-methylbutane;1-methyl-4-(4-methylcyclohexyl)-2H-pyridine;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(C(C)C(F)(F)F)cc1.CC1CCC(C2=CCN(C)C=C2)CC1.CCC(C)C
InChIInChI=1S/C13H21N.C11H11F3O.C5H12/c1-11-3-5-12(6-4-11)13-7-9-14(2)10-8-13;1-7(11(12,13)14)9-3-5-10(6-4-9)8(2)15;1-4-5(2)3/h7-9,11-12H,3-6,10H2,1-2H3;3-7H,1-2H3;5H,4H2,1-3H3
InChIKeyPCOHBMZPOPATKX-UHFFFAOYSA-N
MW479.67 g/mol
LogP8.81
Rot. Bonds4

About 2-methylbutane;1-methyl-4-(4-methylcyclohexyl)-2H-pyridine;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone

2-methylbutane;1-methyl-4-(4-methylcyclohexyl)-2H-pyridine;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone (PubChem CID 143379551) has the molecular formula C29H44F3NO and a molecular weight of 479.67 g/mol. Its IUPAC name is 2-methylbutane;1-methyl-4-(4-methylcyclohexyl)-2H-pyridine;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name2-methylbutane;1-methyl-4-(4-methylcyclohexyl)-2H-pyridine;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone
PubChem CID143379551
Molecular FormulaC29H44F3NO
Molecular Weight479.67 g/mol
Exact Mass479.34
IUPAC Name2-methylbutane;1-methyl-4-(4-methylcyclohexyl)-2H-pyridine;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(C(C)C(F)(F)F)cc1.CC1CCC(C2=CCN(C)C=C2)CC1.CCC(C)C
InChIInChI=1S/C13H21N.C11H11F3O.C5H12/c1-11-3-5-12(6-4-11)13-7-9-14(2)10-8-13;1-7(11(12,13)14)9-3-5-10(6-4-9)8(2)15;1-4-5(2)3/h7-9,11-12H,3-6,10H2,1-2H3;3-7H,1-2H3;5H,4H2,1-3H3
InChIKeyPCOHBMZPOPATKX-UHFFFAOYSA-N
XLogP8.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutane;1-methyl-4-(4-methylcyclohexyl)-2H-pyridine;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone?
The IUPAC name of 2-methylbutane;1-methyl-4-(4-methylcyclohexyl)-2H-pyridine;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone (CID 143379551) is 2-methylbutane;1-methyl-4-(4-methylcyclohexyl)-2H-pyridine;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone.
What is the SMILES notation for 2-methylbutane;1-methyl-4-(4-methylcyclohexyl)-2H-pyridine;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone?
The canonical SMILES for 2-methylbutane;1-methyl-4-(4-methylcyclohexyl)-2H-pyridine;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone is CC(=O)c1ccc(C(C)C(F)(F)F)cc1.CC1CCC(C2=CCN(C)C=C2)CC1.CCC(C)C.
What is the InChIKey of 2-methylbutane;1-methyl-4-(4-methylcyclohexyl)-2H-pyridine;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone?
The InChIKey is PCOHBMZPOPATKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N.C11H11F3O.C5H12/c1-11-3-5-12(6-4-11)13-7-9-14(2)10-8-13;1-7(11(12,13)14)9-3-5-10(6-4-9)8(2)15;1-4-5(2)3/h7-9,11-12H,3-6,10H2,1-2H3;3-7H,1-2H3;5H,4H2,1-3H3.
What are the key properties of 2-methylbutane;1-methyl-4-(4-methylcyclohexyl)-2H-pyridine;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone?
2-methylbutane;1-methyl-4-(4-methylcyclohexyl)-2H-pyridine;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone has a molecular weight of 479.67 g/mol, XLogP of 8.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutane;1-methyl-4-(4-methylcyclohexyl)-2H-pyridine;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone is sourced from PubChem (CID 143379551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).