methyl 1-(3,4,5-trifluorobenzoyl)piperidine-2-carboxylate

C14H14F3NO3 — CID 63188918

IUPACmethyl 1-(3,4,5-trifluorobenzoyl)piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H14F3NO3/c1-21-14(20)11-4-2-3-5-18(11)13(19)8-6-9(15)12(17)10(16)7-8/h6-7,11H,2-5H2,1H3
InChIKeyHBEPGOBHYRGTHG-UHFFFAOYSA-N
MW301.26 g/mol
LogP2.27
Rot. Bonds2

About methyl 1-(3,4,5-trifluorobenzoyl)piperidine-2-carboxylate

methyl 1-(3,4,5-trifluorobenzoyl)piperidine-2-carboxylate (PubChem CID 63188918) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is methyl 1-(3,4,5-trifluorobenzoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,4,5-trifluorobenzoyl)piperidine-2-carboxylate
PubChem CID63188918
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Namemethyl 1-(3,4,5-trifluorobenzoyl)piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H14F3NO3/c1-21-14(20)11-4-2-3-5-18(11)13(19)8-6-9(15)12(17)10(16)7-8/h6-7,11H,2-5H2,1H3
InChIKeyHBEPGOBHYRGTHG-UHFFFAOYSA-N
XLogP2.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-1-(3,4,5-trifluorobenzoyl)piperidine-2-carboxylate
CID 79835988
methyl 1-(3,5-difluorobenzoyl)piperidine-2-carboxylate
CID 115280018
methyl (2R)-1-(3,5-dichlorobenzoyl)piperidine-2-carboxylate
CID 79833341
methyl 1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 43410118
methyl 1-(5-fluoropyridine-3-carbonyl)piperidine-2-carboxylate
CID 113256468
methyl 1-(2-fluoropyridine-4-carbonyl)piperidine-2-carboxylate
CID 61295467
methyl 1-(5-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 51076036
methyl 1-(3-chloro-5-methylbenzoyl)piperidine-2-carboxylate
CID 80975441
methyl (2S)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxylate
CID 2337414
methyl (2R)-1-(pyrimidine-5-carbonyl)piperidine-2-carboxylate
CID 104626640
methyl (2R)-1-[4-(trifluoromethyl)benzoyl]piperidine-2-carboxylate
CID 25465302
methyl 1-(3-methylbenzoyl)piperidine-2-carboxylate
CID 51076028

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,4,5-trifluorobenzoyl)piperidine-2-carboxylate?
The IUPAC name of methyl 1-(3,4,5-trifluorobenzoyl)piperidine-2-carboxylate (CID 63188918) is methyl 1-(3,4,5-trifluorobenzoyl)piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-(3,4,5-trifluorobenzoyl)piperidine-2-carboxylate?
The canonical SMILES for methyl 1-(3,4,5-trifluorobenzoyl)piperidine-2-carboxylate is COC(=O)C1CCCCN1C(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of methyl 1-(3,4,5-trifluorobenzoyl)piperidine-2-carboxylate?
The InChIKey is HBEPGOBHYRGTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-21-14(20)11-4-2-3-5-18(11)13(19)8-6-9(15)12(17)10(16)7-8/h6-7,11H,2-5H2,1H3.
What are the key properties of methyl 1-(3,4,5-trifluorobenzoyl)piperidine-2-carboxylate?
methyl 1-(3,4,5-trifluorobenzoyl)piperidine-2-carboxylate has a molecular weight of 301.26 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,4,5-trifluorobenzoyl)piperidine-2-carboxylate is sourced from PubChem (CID 63188918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).