[4-(4-bromophenyl)-4-fluoropiperidin-1-yl] 2,2-dimethylpropanoate

C16H21BrFNO2 — CID 174601526

IUPAC[4-(4-bromophenyl)-4-fluoropiperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(F)(c2ccc(Br)cc2)CC1
InChIInChI=1S/C16H21BrFNO2/c1-15(2,3)14(20)21-19-10-8-16(18,9-11-19)12-4-6-13(17)7-5-12/h4-7H,8-11H2,1-3H3
InChIKeyDTISQJRNUVKWPN-UHFFFAOYSA-N
MW358.25 g/mol
LogP4.21
Rot. Bonds2

About [4-(4-bromophenyl)-4-fluoropiperidin-1-yl] 2,2-dimethylpropanoate

[4-(4-bromophenyl)-4-fluoropiperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174601526) has the molecular formula C16H21BrFNO2 and a molecular weight of 358.25 g/mol. Its IUPAC name is [4-(4-bromophenyl)-4-fluoropiperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(4-bromophenyl)-4-fluoropiperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174601526
Molecular FormulaC16H21BrFNO2
Molecular Weight358.25 g/mol
Exact Mass357.07
IUPAC Name[4-(4-bromophenyl)-4-fluoropiperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(F)(c2ccc(Br)cc2)CC1
InChIInChI=1S/C16H21BrFNO2/c1-15(2,3)14(20)21-19-10-8-16(18,9-11-19)12-4-6-13(17)7-5-12/h4-7H,8-11H2,1-3H3
InChIKeyDTISQJRNUVKWPN-UHFFFAOYSA-N
XLogP4.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.25
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)-4-fluoropiperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(4-bromophenyl)-4-fluoropiperidin-1-yl] 2,2-dimethylpropanoate (CID 174601526) is [4-(4-bromophenyl)-4-fluoropiperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(4-bromophenyl)-4-fluoropiperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(4-bromophenyl)-4-fluoropiperidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCC(F)(c2ccc(Br)cc2)CC1.
What is the InChIKey of [4-(4-bromophenyl)-4-fluoropiperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is DTISQJRNUVKWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO2/c1-15(2,3)14(20)21-19-10-8-16(18,9-11-19)12-4-6-13(17)7-5-12/h4-7H,8-11H2,1-3H3.
What are the key properties of [4-(4-bromophenyl)-4-fluoropiperidin-1-yl] 2,2-dimethylpropanoate?
[4-(4-bromophenyl)-4-fluoropiperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 358.25 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromophenyl)-4-fluoropiperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174601526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).