ethane;methyl 1-(3,4-difluorophenyl)piperidine-4-carboxylate

C15H21F2NO2 — CID 144968521

IUPACethane;methyl 1-(3,4-difluorophenyl)piperidine-4-carboxylate
SMILESCC.COC(=O)C1CCN(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C13H15F2NO2.C2H6/c1-18-13(17)9-4-6-16(7-5-9)10-2-3-11(14)12(15)8-10;1-2/h2-3,8-9H,4-7H2,1H3;1-2H3
InChIKeyYUHHLMJBVAYIKZ-UHFFFAOYSA-N
MW285.33 g/mol
LogP3.38
Rot. Bonds2

About ethane;methyl 1-(3,4-difluorophenyl)piperidine-4-carboxylate

ethane;methyl 1-(3,4-difluorophenyl)piperidine-4-carboxylate (PubChem CID 144968521) has the molecular formula C15H21F2NO2 and a molecular weight of 285.33 g/mol. Its IUPAC name is ethane;methyl 1-(3,4-difluorophenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethane;methyl 1-(3,4-difluorophenyl)piperidine-4-carboxylate
PubChem CID144968521
Molecular FormulaC15H21F2NO2
Molecular Weight285.33 g/mol
Exact Mass285.15
IUPAC Nameethane;methyl 1-(3,4-difluorophenyl)piperidine-4-carboxylate
SMILESCC.COC(=O)C1CCN(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C13H15F2NO2.C2H6/c1-18-13(17)9-4-6-16(7-5-9)10-2-3-11(14)12(15)8-10;1-2/h2-3,8-9H,4-7H2,1H3;1-2H3
InChIKeyYUHHLMJBVAYIKZ-UHFFFAOYSA-N
XLogP3.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(4-fluoro-3-methylphenyl)piperidine-4-carboxylate
CID 59023366
methyl 1-(3-chloro-4-methylphenyl)piperidine-4-carboxylate
CID 117028048
methyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate
CID 78912325
methyl 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate
CID 83981606
methyl 1-(2-fluorophenyl)piperidine-4-carboxylate
CID 117028042
1-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propan-1-one
CID 83981617
methyl 1-(4-sulfamoylphenyl)piperidine-4-carboxylate
CID 62005683
methyl 1-(4-amino-3-ethoxyphenyl)piperidine-4-carboxylate
CID 169094237
methyl 1-(2,6-dichloro-4-pyridinyl)piperidine-4-carboxylate
CID 87174001
methyl 1-(4-fluoro-2-methylphenyl)piperidine-4-carboxylate
CID 143163523
methyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 83981204
methyl 1-(4-isocyanatophenyl)piperidine-4-carboxylate
CID 169355180

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 1-(3,4-difluorophenyl)piperidine-4-carboxylate?
The IUPAC name of ethane;methyl 1-(3,4-difluorophenyl)piperidine-4-carboxylate (CID 144968521) is ethane;methyl 1-(3,4-difluorophenyl)piperidine-4-carboxylate.
What is the SMILES notation for ethane;methyl 1-(3,4-difluorophenyl)piperidine-4-carboxylate?
The canonical SMILES for ethane;methyl 1-(3,4-difluorophenyl)piperidine-4-carboxylate is CC.COC(=O)C1CCN(c2ccc(F)c(F)c2)CC1.
What is the InChIKey of ethane;methyl 1-(3,4-difluorophenyl)piperidine-4-carboxylate?
The InChIKey is YUHHLMJBVAYIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2.C2H6/c1-18-13(17)9-4-6-16(7-5-9)10-2-3-11(14)12(15)8-10;1-2/h2-3,8-9H,4-7H2,1H3;1-2H3.
What are the key properties of ethane;methyl 1-(3,4-difluorophenyl)piperidine-4-carboxylate?
ethane;methyl 1-(3,4-difluorophenyl)piperidine-4-carboxylate has a molecular weight of 285.33 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 1-(3,4-difluorophenyl)piperidine-4-carboxylate is sourced from PubChem (CID 144968521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).