3-[(3-bromo-4-fluoro-5-methoxyphenyl)methyl]piperidine

C13H17BrFNO — CID 117486667

IUPAC3-[(3-bromo-4-fluoro-5-methoxyphenyl)methyl]piperidine
SMILESCOc1cc(CC2CCCNC2)cc(Br)c1F
InChIInChI=1S/C13H17BrFNO/c1-17-12-7-10(6-11(14)13(12)15)5-9-3-2-4-16-8-9/h6-7,9,16H,2-5,8H2,1H3
InChIKeyOTKGLZMEVZRGDW-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.14
Rot. Bonds3

About 3-[(3-bromo-4-fluoro-5-methoxyphenyl)methyl]piperidine

3-[(3-bromo-4-fluoro-5-methoxyphenyl)methyl]piperidine (PubChem CID 117486667) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is 3-[(3-bromo-4-fluoro-5-methoxyphenyl)methyl]piperidine.

Molecular Properties

Compound Name3-[(3-bromo-4-fluoro-5-methoxyphenyl)methyl]piperidine
PubChem CID117486667
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC Name3-[(3-bromo-4-fluoro-5-methoxyphenyl)methyl]piperidine
SMILESCOc1cc(CC2CCCNC2)cc(Br)c1F
InChIInChI=1S/C13H17BrFNO/c1-17-12-7-10(6-11(14)13(12)15)5-9-3-2-4-16-8-9/h6-7,9,16H,2-5,8H2,1H3
InChIKeyOTKGLZMEVZRGDW-UHFFFAOYSA-N
XLogP3.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-3-methoxy-5-(piperidin-3-ylmethyl)phenol
CID 84799634
3-(3-bromo-4-fluoro-5-methoxyphenyl)piperidine
CID 117465048
3-[(3,4-dimethoxyphenyl)methyl]piperidine;hydrochloride
CID 17039525
3-[(3-bromo-4-fluoro-5-methylphenyl)methyl]pyrrolidine
CID 84809637
(3S)-3-[(4-methoxy-3,5-dimethylphenyl)methyl]piperidine
CID 39345701
2-methoxy-6-nitro-4-(piperidin-3-ylmethyl)phenol
CID 116987625
2-fluoro-4-methoxy-3-(piperidin-3-ylmethyl)phenol
CID 84799633
3-[(4-fluoro-2-methoxyphenyl)methyl]piperidine
CID 84789117
3-[(2-bromo-6-methoxyphenyl)methyl]piperidine
CID 84812911
3-[[3-(difluoromethyl)-4-methoxyphenyl]methyl]piperidine
CID 84804959
3-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]piperidine
CID 117467787
3-[(3-chloro-2-fluoro-4,5-dimethoxyphenyl)methyl]piperidine
CID 117464468

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-fluoro-5-methoxyphenyl)methyl]piperidine?
The IUPAC name of 3-[(3-bromo-4-fluoro-5-methoxyphenyl)methyl]piperidine (CID 117486667) is 3-[(3-bromo-4-fluoro-5-methoxyphenyl)methyl]piperidine.
What is the SMILES notation for 3-[(3-bromo-4-fluoro-5-methoxyphenyl)methyl]piperidine?
The canonical SMILES for 3-[(3-bromo-4-fluoro-5-methoxyphenyl)methyl]piperidine is COc1cc(CC2CCCNC2)cc(Br)c1F.
What is the InChIKey of 3-[(3-bromo-4-fluoro-5-methoxyphenyl)methyl]piperidine?
The InChIKey is OTKGLZMEVZRGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-17-12-7-10(6-11(14)13(12)15)5-9-3-2-4-16-8-9/h6-7,9,16H,2-5,8H2,1H3.
What are the key properties of 3-[(3-bromo-4-fluoro-5-methoxyphenyl)methyl]piperidine?
3-[(3-bromo-4-fluoro-5-methoxyphenyl)methyl]piperidine has a molecular weight of 302.19 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-fluoro-5-methoxyphenyl)methyl]piperidine is sourced from PubChem (CID 117486667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).