ethyl 1-[(4-bromo-2,5-difluorophenyl)methyl]-4-methylpiperidine-4-carboxylate

C16H20BrF2NO2 — CID 177194813

IUPACethyl 1-[(4-bromo-2,5-difluorophenyl)methyl]-4-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(Cc2cc(F)c(Br)cc2F)CC1
InChIInChI=1S/C16H20BrF2NO2/c1-3-22-15(21)16(2)4-6-20(7-5-16)10-11-8-14(19)12(17)9-13(11)18/h8-9H,3-7,10H2,1-2H3
InChIKeyCQRUAEZSNFURLH-UHFFFAOYSA-N
MW376.24 g/mol
LogP3.89
Rot. Bonds4

About ethyl 1-[(4-bromo-2,5-difluorophenyl)methyl]-4-methylpiperidine-4-carboxylate

ethyl 1-[(4-bromo-2,5-difluorophenyl)methyl]-4-methylpiperidine-4-carboxylate (PubChem CID 177194813) has the molecular formula C16H20BrF2NO2 and a molecular weight of 376.24 g/mol. Its IUPAC name is ethyl 1-[(4-bromo-2,5-difluorophenyl)methyl]-4-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-bromo-2,5-difluorophenyl)methyl]-4-methylpiperidine-4-carboxylate
PubChem CID177194813
Molecular FormulaC16H20BrF2NO2
Molecular Weight376.24 g/mol
Exact Mass375.06
IUPAC Nameethyl 1-[(4-bromo-2,5-difluorophenyl)methyl]-4-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(Cc2cc(F)c(Br)cc2F)CC1
InChIInChI=1S/C16H20BrF2NO2/c1-3-22-15(21)16(2)4-6-20(7-5-16)10-11-8-14(19)12(17)9-13(11)18/h8-9H,3-7,10H2,1-2H3
InChIKeyCQRUAEZSNFURLH-UHFFFAOYSA-N
XLogP3.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-bromo-2,5-difluorophenyl)methyl]-4-methylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(4-bromo-2,5-difluorophenyl)methyl]-4-methylpiperidine-4-carboxylate (CID 177194813) is ethyl 1-[(4-bromo-2,5-difluorophenyl)methyl]-4-methylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4-bromo-2,5-difluorophenyl)methyl]-4-methylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(4-bromo-2,5-difluorophenyl)methyl]-4-methylpiperidine-4-carboxylate is CCOC(=O)C1(C)CCN(Cc2cc(F)c(Br)cc2F)CC1.
What is the InChIKey of ethyl 1-[(4-bromo-2,5-difluorophenyl)methyl]-4-methylpiperidine-4-carboxylate?
The InChIKey is CQRUAEZSNFURLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrF2NO2/c1-3-22-15(21)16(2)4-6-20(7-5-16)10-11-8-14(19)12(17)9-13(11)18/h8-9H,3-7,10H2,1-2H3.
What are the key properties of ethyl 1-[(4-bromo-2,5-difluorophenyl)methyl]-4-methylpiperidine-4-carboxylate?
ethyl 1-[(4-bromo-2,5-difluorophenyl)methyl]-4-methylpiperidine-4-carboxylate has a molecular weight of 376.24 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-bromo-2,5-difluorophenyl)methyl]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 177194813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).