benzyl 3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate

C15H19F3N2O2 — CID 71648887

IUPACbenzyl 3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC(CNC(F)(F)F)C1
InChIInChI=1S/C15H19F3N2O2/c16-15(17,18)19-9-13-7-4-8-20(10-13)14(21)22-11-12-5-2-1-3-6-12/h1-3,5-6,13,19H,4,7-11H2
InChIKeyPFTBKIJBLJNWGM-UHFFFAOYSA-N
MW316.32 g/mol
LogP3.14
Rot. Bonds4

About benzyl 3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate

benzyl 3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate (PubChem CID 71648887) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is benzyl 3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate
PubChem CID71648887
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Namebenzyl 3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC(CNC(F)(F)F)C1
InChIInChI=1S/C15H19F3N2O2/c16-15(17,18)19-9-13-7-4-8-20(10-13)14(21)22-11-12-5-2-1-3-6-12/h1-3,5-6,13,19H,4,7-11H2
InChIKeyPFTBKIJBLJNWGM-UHFFFAOYSA-N
XLogP3.14
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

benzyl (3R)-3-[[(2-aminoacetyl)amino]methyl]piperidine-1-carboxylate
CID 96552603
benzyl 3-(bromomethyl)piperidine-1-carboxylate
CID 23000675
benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate
CID 10589659
(1-phenylmethoxycarbonylpiperidin-3-yl)methanesulfonic acid
CID 54551842
benzyl (3R)-3-(cyanomethyl)piperidine-1-carboxylate
CID 177327268
benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 118230294
benzyl (3R)-3-(3-chloropropyl)piperidine-1-carboxylate
CID 97166701
benzyl 3-(ethenoxymethyl)piperidine-1-carboxylate
CID 118182040
benzyl (3R)-3-(3-bromopropyl)piperidine-1-carboxylate
CID 97170477
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl (3S)-3-[3-(cyclopropylamino)propyl]piperidine-1-carboxylate
CID 97169068
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate (CID 71648887) is benzyl 3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCC(CNC(F)(F)F)C1.
What is the InChIKey of benzyl 3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate?
The InChIKey is PFTBKIJBLJNWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c16-15(17,18)19-9-13-7-4-8-20(10-13)14(21)22-11-12-5-2-1-3-6-12/h1-3,5-6,13,19H,4,7-11H2.
What are the key properties of benzyl 3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate?
benzyl 3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate has a molecular weight of 316.32 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71648887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).