methyl 1-(4-cyano-2,6-difluorophenyl)piperidine-2-carboxylate

C14H14F2N2O2 — CID 115534551

IUPACmethyl 1-(4-cyano-2,6-difluorophenyl)piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1c1c(F)cc(C#N)cc1F
InChIInChI=1S/C14H14F2N2O2/c1-20-14(19)12-4-2-3-5-18(12)13-10(15)6-9(8-17)7-11(13)16/h6-7,12H,2-5H2,1H3
InChIKeyQYYHAHDNLQNRLH-UHFFFAOYSA-N
MW280.27 g/mol
LogP2.37
Rot. Bonds2

About methyl 1-(4-cyano-2,6-difluorophenyl)piperidine-2-carboxylate

methyl 1-(4-cyano-2,6-difluorophenyl)piperidine-2-carboxylate (PubChem CID 115534551) has the molecular formula C14H14F2N2O2 and a molecular weight of 280.27 g/mol. Its IUPAC name is methyl 1-(4-cyano-2,6-difluorophenyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-cyano-2,6-difluorophenyl)piperidine-2-carboxylate
PubChem CID115534551
Molecular FormulaC14H14F2N2O2
Molecular Weight280.27 g/mol
Exact Mass280.10
IUPAC Namemethyl 1-(4-cyano-2,6-difluorophenyl)piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1c1c(F)cc(C#N)cc1F
InChIInChI=1S/C14H14F2N2O2/c1-20-14(19)12-4-2-3-5-18(12)13-10(15)6-9(8-17)7-11(13)16/h6-7,12H,2-5H2,1H3
InChIKeyQYYHAHDNLQNRLH-UHFFFAOYSA-N
XLogP2.37
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-cyano-2,6-difluorophenyl)azepane-2-carboxylic acid
CID 81294626
methyl 1-(4-cyanophenyl)piperidine-2-carboxylate
CID 113330492
methyl 1-(4-bromo-2,6-difluorophenyl)azetidine-2-carboxylate
CID 112581497
methyl 1-(3-cyanophenyl)pyrrolidine-2-carboxylate
CID 72637225
methyl 1-(3,5-difluoro-2-pyridinyl)piperidine-2-carboxylate
CID 112676429
methyl 1-(3-cyanopyrazin-2-yl)piperidine-2-carboxylate
CID 115534569
methyl 1-(2-cyano-5-methylphenyl)piperidine-2-carboxylate
CID 115534548
methyl 1-(2-cyano-4-methylphenyl)piperidine-2-carboxylate
CID 107927702
4-(2-cyclopentylpyrrolidin-1-yl)-3,5-difluorobenzonitrile
CID 81282970
methyl 1-[2-(2-methoxycarbonylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]pyrrolidine-2-carboxylate
CID 139616358
1-(4-cyano-2,6-difluorophenyl)piperidine-3-carboxylic acid
CID 81293301
(2R)-1-(4-cyano-2,6-difluorophenyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 99636817

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-cyano-2,6-difluorophenyl)piperidine-2-carboxylate?
The IUPAC name of methyl 1-(4-cyano-2,6-difluorophenyl)piperidine-2-carboxylate (CID 115534551) is methyl 1-(4-cyano-2,6-difluorophenyl)piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-cyano-2,6-difluorophenyl)piperidine-2-carboxylate?
The canonical SMILES for methyl 1-(4-cyano-2,6-difluorophenyl)piperidine-2-carboxylate is COC(=O)C1CCCCN1c1c(F)cc(C#N)cc1F.
What is the InChIKey of methyl 1-(4-cyano-2,6-difluorophenyl)piperidine-2-carboxylate?
The InChIKey is QYYHAHDNLQNRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2/c1-20-14(19)12-4-2-3-5-18(12)13-10(15)6-9(8-17)7-11(13)16/h6-7,12H,2-5H2,1H3.
What are the key properties of methyl 1-(4-cyano-2,6-difluorophenyl)piperidine-2-carboxylate?
methyl 1-(4-cyano-2,6-difluorophenyl)piperidine-2-carboxylate has a molecular weight of 280.27 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-cyano-2,6-difluorophenyl)piperidine-2-carboxylate is sourced from PubChem (CID 115534551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).