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

C16H23F2NO — CID 117455594

IUPAC4-[[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]methyl]piperidine
SMILESCOc1c(CC2CCNCC2)cc(C)cc1C(C)(F)F
InChIInChI=1S/C16H23F2NO/c1-11-8-13(10-12-4-6-19-7-5-12)15(20-3)14(9-11)16(2,17)18/h8-9,12,19H,4-7,10H2,1-3H3
InChIKeyFXBPSHBVQJKBCT-UHFFFAOYSA-N
MW283.36 g/mol
LogP3.66
Rot. Bonds4

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

4-[[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]methyl]piperidine (PubChem CID 117455594) has the molecular formula C16H23F2NO and a molecular weight of 283.36 g/mol. Its IUPAC name is 4-[[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]methyl]piperidine.

Molecular Properties

Compound Name4-[[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]methyl]piperidine
PubChem CID117455594
Molecular FormulaC16H23F2NO
Molecular Weight283.36 g/mol
Exact Mass283.17
IUPAC Name4-[[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]methyl]piperidine
SMILESCOc1c(CC2CCNCC2)cc(C)cc1C(C)(F)F
InChIInChI=1S/C16H23F2NO/c1-11-8-13(10-12-4-6-19-7-5-12)15(20-3)14(9-11)16(2,17)18/h8-9,12,19H,4-7,10H2,1-3H3
InChIKeyFXBPSHBVQJKBCT-UHFFFAOYSA-N
XLogP3.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[2,5-dimethoxy-3-(trifluoromethyl)phenyl]methyl]piperidine
CID 117488368
4-[(2,3-dimethoxy-5-methylphenyl)methyl]piperidine
CID 117377234
4-[[5-(2-fluoropropan-2-yl)-2,4-dimethoxyphenyl]methyl]piperidine
CID 117476126
2-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]piperidine
CID 117426620
4-[(2-bromo-3-methoxy-5-methylphenyl)methyl]piperidine
CID 84815999
4-[(5-fluoro-2,3-dimethoxyphenyl)methyl]piperidine
CID 117386378
3-[(3-bromo-2-methoxy-5-methylphenyl)methyl]pyrrolidine
CID 84812895
4-[(2,3-difluoro-5-methylphenyl)methyl]piperidine
CID 117323666
4-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]butan-1-amine
CID 117396648
4-[(3-bromo-2-methoxy-4,5-dimethylphenyl)methyl]piperidine
CID 117497390
3-[(3-fluoro-2-methoxy-5-methylphenyl)methyl]piperidine
CID 84798655
4-[(2,4,5-trifluoro-3-methoxyphenyl)methyl]piperidine
CID 117117929

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]methyl]piperidine?
The IUPAC name of 4-[[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]methyl]piperidine (CID 117455594) is 4-[[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]methyl]piperidine.
What is the SMILES notation for 4-[[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]methyl]piperidine?
The canonical SMILES for 4-[[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]methyl]piperidine is COc1c(CC2CCNCC2)cc(C)cc1C(C)(F)F.
What is the InChIKey of 4-[[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]methyl]piperidine?
The InChIKey is FXBPSHBVQJKBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO/c1-11-8-13(10-12-4-6-19-7-5-12)15(20-3)14(9-11)16(2,17)18/h8-9,12,19H,4-7,10H2,1-3H3.
What are the key properties of 4-[[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]methyl]piperidine?
4-[[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]methyl]piperidine has a molecular weight of 283.36 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]methyl]piperidine is sourced from PubChem (CID 117455594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).