2-[(3-bromo-4-methoxyphenyl)-difluoromethyl]piperidine

C13H16BrF2NO — CID 116839169

IUPAC2-[(3-bromo-4-methoxyphenyl)-difluoromethyl]piperidine
SMILESCOc1ccc(C(F)(F)C2CCCCN2)cc1Br
InChIInChI=1S/C13H16BrF2NO/c1-18-11-6-5-9(8-10(11)14)13(15,16)12-4-2-3-7-17-12/h5-6,8,12,17H,2-4,7H2,1H3
InChIKeyIVTHICXONALMTI-UHFFFAOYSA-N
MW320.18 g/mol
LogP3.69
Rot. Bonds3

About 2-[(3-bromo-4-methoxyphenyl)-difluoromethyl]piperidine

2-[(3-bromo-4-methoxyphenyl)-difluoromethyl]piperidine (PubChem CID 116839169) has the molecular formula C13H16BrF2NO and a molecular weight of 320.18 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)-difluoromethyl]piperidine.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)-difluoromethyl]piperidine
PubChem CID116839169
Molecular FormulaC13H16BrF2NO
Molecular Weight320.18 g/mol
Exact Mass319.04
IUPAC Name2-[(3-bromo-4-methoxyphenyl)-difluoromethyl]piperidine
SMILESCOc1ccc(C(F)(F)C2CCCCN2)cc1Br
InChIInChI=1S/C13H16BrF2NO/c1-18-11-6-5-9(8-10(11)14)13(15,16)12-4-2-3-7-17-12/h5-6,8,12,17H,2-4,7H2,1H3
InChIKeyIVTHICXONALMTI-UHFFFAOYSA-N
XLogP3.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,5-dimethoxyphenyl)-difluoromethyl]pyrrolidine
CID 116838944
2-[difluoro(phenyl)methyl]azepane
CID 105483060
2-[(5-bromo-2-methylphenyl)-difluoromethyl]piperidine
CID 116839210
(2S)-2-[2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride
CID 171195272
2-[difluoro(1H-pyrrol-3-yl)methyl]piperidine
CID 116839188
2-[difluoro-(4-propan-2-yloxyphenyl)methyl]pyrrolidine
CID 116838978
1-(4-methoxy-3-methylphenyl)-1-pyrrolidin-2-ylethanol
CID 82291205
2-(5-bromo-2-fluoro-4-methoxyphenyl)piperidine
CID 84814359
2-[2,3-dihydro-1,4-benzodioxin-6-yl(difluoro)methyl]pyrrolidine
CID 116838943
2-[(4-bromothiophen-2-yl)-difluoromethyl]piperidine
CID 116839192
2-(6-bromo-2-fluoro-3-methoxyphenyl)piperidine
CID 117465054
2-[2-methoxy-5-(trifluoromethyl)phenyl]pyrrolidine
CID 77131939

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)-difluoromethyl]piperidine?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)-difluoromethyl]piperidine (CID 116839169) is 2-[(3-bromo-4-methoxyphenyl)-difluoromethyl]piperidine.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)-difluoromethyl]piperidine?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)-difluoromethyl]piperidine is COc1ccc(C(F)(F)C2CCCCN2)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)-difluoromethyl]piperidine?
The InChIKey is IVTHICXONALMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NO/c1-18-11-6-5-9(8-10(11)14)13(15,16)12-4-2-3-7-17-12/h5-6,8,12,17H,2-4,7H2,1H3.
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)-difluoromethyl]piperidine?
2-[(3-bromo-4-methoxyphenyl)-difluoromethyl]piperidine has a molecular weight of 320.18 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)-difluoromethyl]piperidine is sourced from PubChem (CID 116839169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).