methyl 2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-2-yl]acetate

C15H18BrF2NO2 — CID 106270339

IUPACmethyl 2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C15H18BrF2NO2/c1-21-14(20)8-10-4-2-3-7-19(10)9-11-13(17)6-5-12(16)15(11)18/h5-6,10H,2-4,7-9H2,1H3
InChIKeySZVLUJMZMMPFSB-UHFFFAOYSA-N
MW362.21 g/mol
LogP3.64
Rot. Bonds4

About methyl 2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-2-yl]acetate

methyl 2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-2-yl]acetate (PubChem CID 106270339) has the molecular formula C15H18BrF2NO2 and a molecular weight of 362.21 g/mol. Its IUPAC name is methyl 2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-2-yl]acetate
PubChem CID106270339
Molecular FormulaC15H18BrF2NO2
Molecular Weight362.21 g/mol
Exact Mass361.05
IUPAC Namemethyl 2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C15H18BrF2NO2/c1-21-14(20)8-10-4-2-3-7-19(10)9-11-13(17)6-5-12(16)15(11)18/h5-6,10H,2-4,7-9H2,1H3
InChIKeySZVLUJMZMMPFSB-UHFFFAOYSA-N
XLogP3.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 53.64
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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Related Compounds

[1-[(3-bromo-2,6-difluorophenyl)methyl]azepan-2-yl]methanol
CID 106269231
methyl 2-[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-2-yl]acetate
CID 65327147
methyl 2-[1-[(3,4-difluorophenyl)methyl]piperidin-2-yl]acetate
CID 78969714
1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 120842678
methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-4-carboxylate
CID 106268339
methyl 2-[4-[(3-bromo-2,6-difluorophenyl)methyl]morpholin-2-yl]acetate
CID 106270408
1-[(3-bromo-2,6-difluorophenyl)methyl]-2-(3-bromopropyl)pyrrolidine
CID 114166788
methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 106270380
methyl 2-[1-[2-(4-bromophenoxy)ethyl]piperidin-2-yl]acetate
CID 61360606
methyl 2-[1-[(3-methoxyphenyl)methyl]piperidin-2-yl]acetate
CID 62028081
methyl 2-[1-[(3,5-dimethylphenyl)methyl]piperidin-2-yl]acetate
CID 62026011
1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-2-carbonitrile
CID 114165758

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-2-yl]acetate?
The IUPAC name of methyl 2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-2-yl]acetate (CID 106270339) is methyl 2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-2-yl]acetate is COC(=O)CC1CCCCN1Cc1c(F)ccc(Br)c1F.
What is the InChIKey of methyl 2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-2-yl]acetate?
The InChIKey is SZVLUJMZMMPFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF2NO2/c1-21-14(20)8-10-4-2-3-7-19(10)9-11-13(17)6-5-12(16)15(11)18/h5-6,10H,2-4,7-9H2,1H3.
What are the key properties of methyl 2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-2-yl]acetate?
methyl 2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-2-yl]acetate has a molecular weight of 362.21 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-2-yl]acetate is sourced from PubChem (CID 106270339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).