ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carboxylate

C15H19BrFNO2 — CID 3700159

IUPACethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C15H19BrFNO2/c1-2-20-15(19)14-5-3-4-8-18(14)10-11-6-7-13(17)12(16)9-11/h6-7,9,14H,2-5,8,10H2,1H3
InChIKeyIOLOSEYDGIUBQL-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.51
Rot. Bonds4

About ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carboxylate

ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carboxylate (PubChem CID 3700159) has the molecular formula C15H19BrFNO2 and a molecular weight of 344.22 g/mol. Its IUPAC name is ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carboxylate
PubChem CID3700159
Molecular FormulaC15H19BrFNO2
Molecular Weight344.22 g/mol
Exact Mass343.06
IUPAC Nameethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C15H19BrFNO2/c1-2-20-15(19)14-5-3-4-8-18(14)10-11-6-7-13(17)12(16)9-11/h6-7,9,14H,2-5,8,10H2,1H3
InChIKeyIOLOSEYDGIUBQL-UHFFFAOYSA-N
XLogP3.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carboxylate (CID 3700159) is ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1Cc1ccc(F)c(Br)c1.
What is the InChIKey of ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carboxylate?
The InChIKey is IOLOSEYDGIUBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO2/c1-2-20-15(19)14-5-3-4-8-18(14)10-11-6-7-13(17)12(16)9-11/h6-7,9,14H,2-5,8,10H2,1H3.
What are the key properties of ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carboxylate?
ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carboxylate has a molecular weight of 344.22 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carboxylate is sourced from PubChem (CID 3700159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).