ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidin-1-ium-4-carboxylate

C15H20BrFNO2+ — CID 6939648

IUPACethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C15H19BrFNO2/c1-2-20-15(19)12-5-7-18(8-6-12)10-11-3-4-14(17)13(16)9-11/h3-4,9,12H,2,5-8,10H2,1H3/p+1
InChIKeyKBOVACOHXFRPHM-UHFFFAOYSA-O
MW345.23 g/mol
LogP1.95
Rot. Bonds4

About ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidin-1-ium-4-carboxylate

ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidin-1-ium-4-carboxylate (PubChem CID 6939648) has the molecular formula C15H20BrFNO2+ and a molecular weight of 345.23 g/mol. Its IUPAC name is ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidin-1-ium-4-carboxylate
PubChem CID6939648
Molecular FormulaC15H20BrFNO2+
Molecular Weight345.23 g/mol
Exact Mass344.07
IUPAC Nameethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C15H19BrFNO2/c1-2-20-15(19)12-5-7-18(8-6-12)10-11-3-4-14(17)13(16)9-11/h3-4,9,12H,2,5-8,10H2,1H3/p+1
InChIKeyKBOVACOHXFRPHM-UHFFFAOYSA-O
XLogP1.95
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidin-1-ium-4-carboxylate (CID 6939648) is ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](Cc2ccc(F)c(Br)c2)CC1.
What is the InChIKey of ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidin-1-ium-4-carboxylate?
The InChIKey is KBOVACOHXFRPHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H19BrFNO2/c1-2-20-15(19)12-5-7-18(8-6-12)10-11-3-4-14(17)13(16)9-11/h3-4,9,12H,2,5-8,10H2,1H3/p+1.
What are the key properties of ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 345.23 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 6939648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).