pentyl 1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carboxylate

C19H25F2NO3 — CID 91722248

IUPACpentyl 1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carboxylate
SMILESCCCCCOC(=O)C1CCN(C(=O)c2c(F)ccc(C)c2F)CC1
InChIInChI=1S/C19H25F2NO3/c1-3-4-5-12-25-19(24)14-8-10-22(11-9-14)18(23)16-15(20)7-6-13(2)17(16)21/h6-7,14H,3-5,8-12H2,1-2H3
InChIKeyJFQJEBQSCGJWAX-UHFFFAOYSA-N
MW353.41 g/mol
LogP3.86
Rot. Bonds6

About pentyl 1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carboxylate

pentyl 1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carboxylate (PubChem CID 91722248) has the molecular formula C19H25F2NO3 and a molecular weight of 353.41 g/mol. Its IUPAC name is pentyl 1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namepentyl 1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carboxylate
PubChem CID91722248
Molecular FormulaC19H25F2NO3
Molecular Weight353.41 g/mol
Exact Mass353.18
IUPAC Namepentyl 1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carboxylate
SMILESCCCCCOC(=O)C1CCN(C(=O)c2c(F)ccc(C)c2F)CC1
InChIInChI=1S/C19H25F2NO3/c1-3-4-5-12-25-19(24)14-8-10-22(11-9-14)18(23)16-15(20)7-6-13(2)17(16)21/h6-7,14H,3-5,8-12H2,1-2H3
InChIKeyJFQJEBQSCGJWAX-UHFFFAOYSA-N
XLogP3.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

decyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731474
hexyl 1-(2,6-difluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate
CID 91722297
butyl 1-(2,5-difluorobenzoyl)piperidine-4-carboxylate
CID 91717479
1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carbothioamide
CID 82815172
octyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731427
nonyl 1-benzoylpiperidine-4-carboxylate
CID 91738796
butyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 91711955
butyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 91717484
tetradecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91742573
tridecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91741958
hexyl 1-(2-chlorobenzoyl)piperidine-4-carboxylate
CID 91734475
octyl 1-(4-ethylbenzoyl)piperidine-4-carboxylate
CID 91737596

Frequently Asked Questions

What is the IUPAC name of pentyl 1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carboxylate?
The IUPAC name of pentyl 1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carboxylate (CID 91722248) is pentyl 1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for pentyl 1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carboxylate?
The canonical SMILES for pentyl 1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carboxylate is CCCCCOC(=O)C1CCN(C(=O)c2c(F)ccc(C)c2F)CC1.
What is the InChIKey of pentyl 1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carboxylate?
The InChIKey is JFQJEBQSCGJWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2NO3/c1-3-4-5-12-25-19(24)14-8-10-22(11-9-14)18(23)16-15(20)7-6-13(2)17(16)21/h6-7,14H,3-5,8-12H2,1-2H3.
What are the key properties of pentyl 1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carboxylate?
pentyl 1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carboxylate has a molecular weight of 353.41 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 91722248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).