2-[[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]methyl]piperidine

C16H23F2NO2 — CID 117482277

IUPAC2-[[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]methyl]piperidine
SMILESCOc1cc(CC2CCCCN2)cc(C(C)(F)F)c1OC
InChIInChI=1S/C16H23F2NO2/c1-16(17,18)13-9-11(8-12-6-4-5-7-19-12)10-14(20-2)15(13)21-3/h9-10,12,19H,4-8H2,1-3H3
InChIKeyCZTIFAYQMGHZJV-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.50
Rot. Bonds5

About 2-[[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]methyl]piperidine

2-[[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]methyl]piperidine (PubChem CID 117482277) has the molecular formula C16H23F2NO2 and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-[[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]methyl]piperidine.

Molecular Properties

Compound Name2-[[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]methyl]piperidine
PubChem CID117482277
Molecular FormulaC16H23F2NO2
Molecular Weight299.36 g/mol
Exact Mass299.17
IUPAC Name2-[[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]methyl]piperidine
SMILESCOc1cc(CC2CCCCN2)cc(C(C)(F)F)c1OC
InChIInChI=1S/C16H23F2NO2/c1-16(17,18)13-9-11(8-12-6-4-5-7-19-12)10-14(20-2)15(13)21-3/h9-10,12,19H,4-8H2,1-3H3
InChIKeyCZTIFAYQMGHZJV-UHFFFAOYSA-N
XLogP3.50
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-fluoro-4,5-dimethoxyphenyl)methyl]piperidine
CID 117386331
2-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 117401448
2-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 84806173
2-[[3,5-dimethoxy-4-(methoxymethyl)phenyl]methyl]piperidine
CID 117448273
2-[[2,3-dimethoxy-5-(methoxymethyl)phenyl]methyl]piperidine
CID 117448266
2-[(3-fluoro-2,4,5-trimethoxyphenyl)methyl]piperidine
CID 117455554
2,3-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile
CID 117368202
2-[[3-(1,1-difluoroethyl)-2-methoxyphenyl]methyl]pyrrolidine
CID 117391311
2-[(2,3,5-trimethoxyphenyl)methyl]piperidine
CID 117417667
2-[[3-(fluoromethyl)-4-methoxyphenyl]methyl]piperidine
CID 117347458
2-[(5-ethyl-2,3-dimethoxyphenyl)methyl]pyrrolidine
CID 117377118
2-[(4-cyclopropyloxy-3-methoxyphenyl)methyl]piperidine
CID 117408287

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]methyl]piperidine?
The IUPAC name of 2-[[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]methyl]piperidine (CID 117482277) is 2-[[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]methyl]piperidine.
What is the SMILES notation for 2-[[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]methyl]piperidine?
The canonical SMILES for 2-[[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]methyl]piperidine is COc1cc(CC2CCCCN2)cc(C(C)(F)F)c1OC.
What is the InChIKey of 2-[[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]methyl]piperidine?
The InChIKey is CZTIFAYQMGHZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO2/c1-16(17,18)13-9-11(8-12-6-4-5-7-19-12)10-14(20-2)15(13)21-3/h9-10,12,19H,4-8H2,1-3H3.
What are the key properties of 2-[[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]methyl]piperidine?
2-[[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]methyl]piperidine has a molecular weight of 299.36 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]methyl]piperidine is sourced from PubChem (CID 117482277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).