1-(4-bromophenyl)-4-(2,3,5-trimethylpiperidin-1-yl)butan-1-one

C18H26BrNO — CID 114594159

IUPAC1-(4-bromophenyl)-4-(2,3,5-trimethylpiperidin-1-yl)butan-1-one
SMILESCC1CC(C)C(C)N(CCCC(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C18H26BrNO/c1-13-11-14(2)15(3)20(12-13)10-4-5-18(21)16-6-8-17(19)9-7-16/h6-9,13-15H,4-5,10-12H2,1-3H3
InChIKeyFKGYWJMGRSRFQO-UHFFFAOYSA-N
MW352.32 g/mol
LogP4.78
Rot. Bonds5

About 1-(4-bromophenyl)-4-(2,3,5-trimethylpiperidin-1-yl)butan-1-one

1-(4-bromophenyl)-4-(2,3,5-trimethylpiperidin-1-yl)butan-1-one (PubChem CID 114594159) has the molecular formula C18H26BrNO and a molecular weight of 352.32 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-(2,3,5-trimethylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-(2,3,5-trimethylpiperidin-1-yl)butan-1-one
PubChem CID114594159
Molecular FormulaC18H26BrNO
Molecular Weight352.32 g/mol
Exact Mass351.12
IUPAC Name1-(4-bromophenyl)-4-(2,3,5-trimethylpiperidin-1-yl)butan-1-one
SMILESCC1CC(C)C(C)N(CCCC(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C18H26BrNO/c1-13-11-14(2)15(3)20(12-13)10-4-5-18(21)16-6-8-17(19)9-7-16/h6-9,13-15H,4-5,10-12H2,1-3H3
InChIKeyFKGYWJMGRSRFQO-UHFFFAOYSA-N
XLogP4.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-(2,3,5-trimethylpiperidin-1-yl)butan-1-one?
The IUPAC name of 1-(4-bromophenyl)-4-(2,3,5-trimethylpiperidin-1-yl)butan-1-one (CID 114594159) is 1-(4-bromophenyl)-4-(2,3,5-trimethylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-4-(2,3,5-trimethylpiperidin-1-yl)butan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-4-(2,3,5-trimethylpiperidin-1-yl)butan-1-one is CC1CC(C)C(C)N(CCCC(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of 1-(4-bromophenyl)-4-(2,3,5-trimethylpiperidin-1-yl)butan-1-one?
The InChIKey is FKGYWJMGRSRFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO/c1-13-11-14(2)15(3)20(12-13)10-4-5-18(21)16-6-8-17(19)9-7-16/h6-9,13-15H,4-5,10-12H2,1-3H3.
What are the key properties of 1-(4-bromophenyl)-4-(2,3,5-trimethylpiperidin-1-yl)butan-1-one?
1-(4-bromophenyl)-4-(2,3,5-trimethylpiperidin-1-yl)butan-1-one has a molecular weight of 352.32 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-(2,3,5-trimethylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 114594159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).