methyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate

C14H17F2NO2 — CID 78912325

IUPACmethyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C14H17F2NO2/c1-19-14(18)11-4-6-17(7-5-11)9-10-2-3-12(15)13(16)8-10/h2-3,8,11H,4-7,9H2,1H3
InChIKeyZCPXGRGJTMPETP-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.35
Rot. Bonds3

About methyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate

methyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate (PubChem CID 78912325) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is methyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate
PubChem CID78912325
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Namemethyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C14H17F2NO2/c1-19-14(18)11-4-6-17(7-5-11)9-10-2-3-12(15)13(16)8-10/h2-3,8,11H,4-7,9H2,1H3
InChIKeyZCPXGRGJTMPETP-UHFFFAOYSA-N
XLogP2.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 103758264
methyl 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]piperidine-4-carboxylate
CID 63383148
methyl 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]-3-fluorophenyl]methyl]piperidine-4-carboxylate
CID 166534584
[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-phenylmethanone
CID 134116002
[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 165435209
methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-4-carboxylate
CID 106268339
methyl 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carboxylate
CID 24702391
ethane;methyl 1-(3,4-difluorophenyl)piperidine-4-carboxylate
CID 144968521
methyl 1-(thiophen-3-ylmethyl)piperidine-4-carboxylate
CID 62027274
methyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate
CID 103749166
3-(aminomethyl)-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-methoxycyclobutane-1-carboxamide
CID 166276322
[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone
CID 165433030

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate (CID 78912325) is methyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate is COC(=O)C1CCN(Cc2ccc(F)c(F)c2)CC1.
What is the InChIKey of methyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate?
The InChIKey is ZCPXGRGJTMPETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-19-14(18)11-4-6-17(7-5-11)9-10-2-3-12(15)13(16)8-10/h2-3,8,11H,4-7,9H2,1H3.
What are the key properties of methyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate?
methyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate has a molecular weight of 269.29 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 78912325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).