1-[2-(2-bromo-5-methoxyphenyl)ethyl]-3,3-difluoropiperidine

C14H18BrF2NO — CID 171934527

IUPAC1-[2-(2-bromo-5-methoxyphenyl)ethyl]-3,3-difluoropiperidine
SMILESCOc1ccc(Br)c(CCN2CCCC(F)(F)C2)c1
InChIInChI=1S/C14H18BrF2NO/c1-19-12-3-4-13(15)11(9-12)5-8-18-7-2-6-14(16,17)10-18/h3-4,9H,2,5-8,10H2,1H3
InChIKeyYNXSSTRYQGVFBG-UHFFFAOYSA-N
MW334.20 g/mol
LogP3.73
Rot. Bonds4

About 1-[2-(2-bromo-5-methoxyphenyl)ethyl]-3,3-difluoropiperidine

1-[2-(2-bromo-5-methoxyphenyl)ethyl]-3,3-difluoropiperidine (PubChem CID 171934527) has the molecular formula C14H18BrF2NO and a molecular weight of 334.20 g/mol. Its IUPAC name is 1-[2-(2-bromo-5-methoxyphenyl)ethyl]-3,3-difluoropiperidine.

Molecular Properties

Compound Name1-[2-(2-bromo-5-methoxyphenyl)ethyl]-3,3-difluoropiperidine
PubChem CID171934527
Molecular FormulaC14H18BrF2NO
Molecular Weight334.20 g/mol
Exact Mass333.05
IUPAC Name1-[2-(2-bromo-5-methoxyphenyl)ethyl]-3,3-difluoropiperidine
SMILESCOc1ccc(Br)c(CCN2CCCC(F)(F)C2)c1
InChIInChI=1S/C14H18BrF2NO/c1-19-12-3-4-13(15)11(9-12)5-8-18-7-2-6-14(16,17)10-18/h3-4,9H,2,5-8,10H2,1H3
InChIKeyYNXSSTRYQGVFBG-UHFFFAOYSA-N
XLogP3.73
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 4-[2-(2-bromo-5-methoxyphenyl)ethyl]piperazine-1-carboxylate
CID 171934532
1-[2-(2-bromo-5-methoxyphenyl)ethyl]-2-methylpiperidine
CID 171934524
3-[(2-bromo-5-methoxyphenyl)methyl]-1-methylpyrrolidin-3-ol
CID 65327604
N-[(2-bromo-5-methoxyphenyl)methyl]-N-methyl-2-pyrrolidin-1-ylethanamine
CID 65326509
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)piperidine
CID 80679081
1-[2-(5-methoxy-2-methylphenyl)ethyl]piperidine
CID 175842884
2-(2-bromo-5-methoxyphenyl)ethanol
CID 10489678
2-(2-bromo-5-methoxyphenyl)ethanamine
CID 46831332
2-[4-[(2-bromo-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanol
CID 65327008
1-[(2-bromo-4-methoxyphenyl)methyl]pyrrolidine
CID 117220863
4-[(2-bromo-5-methoxyphenyl)methyl]-2,2,6,6-tetramethylmorpholine
CID 102745320
4-[(2-bromo-5-methoxyphenyl)methyl]-1-propan-2-ylazepan-4-ol
CID 65328049

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromo-5-methoxyphenyl)ethyl]-3,3-difluoropiperidine?
The IUPAC name of 1-[2-(2-bromo-5-methoxyphenyl)ethyl]-3,3-difluoropiperidine (CID 171934527) is 1-[2-(2-bromo-5-methoxyphenyl)ethyl]-3,3-difluoropiperidine.
What is the SMILES notation for 1-[2-(2-bromo-5-methoxyphenyl)ethyl]-3,3-difluoropiperidine?
The canonical SMILES for 1-[2-(2-bromo-5-methoxyphenyl)ethyl]-3,3-difluoropiperidine is COc1ccc(Br)c(CCN2CCCC(F)(F)C2)c1.
What is the InChIKey of 1-[2-(2-bromo-5-methoxyphenyl)ethyl]-3,3-difluoropiperidine?
The InChIKey is YNXSSTRYQGVFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2NO/c1-19-12-3-4-13(15)11(9-12)5-8-18-7-2-6-14(16,17)10-18/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of 1-[2-(2-bromo-5-methoxyphenyl)ethyl]-3,3-difluoropiperidine?
1-[2-(2-bromo-5-methoxyphenyl)ethyl]-3,3-difluoropiperidine has a molecular weight of 334.20 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromo-5-methoxyphenyl)ethyl]-3,3-difluoropiperidine is sourced from PubChem (CID 171934527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).