benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate

C15H16F3NO3 — CID 69063371

IUPACbenzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C15H16F3NO3/c16-15(17,18)13(20)12-6-8-19(9-7-12)14(21)22-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKeyFNGCPNQQLFCVHC-UHFFFAOYSA-N
MW315.29 g/mol
LogP3.17
Rot. Bonds3

About benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate

benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate (PubChem CID 69063371) has the molecular formula C15H16F3NO3 and a molecular weight of 315.29 g/mol. Its IUPAC name is benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
PubChem CID69063371
Molecular FormulaC15H16F3NO3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Namebenzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C15H16F3NO3/c16-15(17,18)13(20)12-6-8-19(9-7-12)14(21)22-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKeyFNGCPNQQLFCVHC-UHFFFAOYSA-N
XLogP3.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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4-(1-phenylmethoxycarbonylpiperidine-4-carbonyl)piperazine-1-carboxylic acid
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benzyl 4-fluoro-5-oxoazocane-1-carboxylate
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benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 4-ethynylpiperidine-1-carboxylate
CID 126797046
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872
benzyl piperidine-1-carboxylate
CID 158057698
benzyl aziridine-1-carboxylate;silane
CID 158496499
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1-phenylmethoxycarbonylpyrrolidine-3-carboxylate
CID 74447193

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate (CID 69063371) is benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(C(=O)C(F)(F)F)CC1.
What is the InChIKey of benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate?
The InChIKey is FNGCPNQQLFCVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO3/c16-15(17,18)13(20)12-6-8-19(9-7-12)14(21)22-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2.
What are the key properties of benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate?
benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate has a molecular weight of 315.29 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate is sourced from PubChem (CID 69063371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).