benzyl N-[[1-(trifluoromethyl)piperidin-2-yl]methyl]carbamate

C15H19F3N2O2 — CID 71648853

IUPACbenzyl N-[[1-(trifluoromethyl)piperidin-2-yl]methyl]carbamate
SMILESO=C(NCC1CCCCN1C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C15H19F3N2O2/c16-15(17,18)20-9-5-4-8-13(20)10-19-14(21)22-11-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,19,21)
InChIKeyGDYWOGIKDUNQNQ-UHFFFAOYSA-N
MW316.32 g/mol
LogP3.29
Rot. Bonds4

About benzyl N-[[1-(trifluoromethyl)piperidin-2-yl]methyl]carbamate

benzyl N-[[1-(trifluoromethyl)piperidin-2-yl]methyl]carbamate (PubChem CID 71648853) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is benzyl N-[[1-(trifluoromethyl)piperidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[1-(trifluoromethyl)piperidin-2-yl]methyl]carbamate
PubChem CID71648853
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Namebenzyl N-[[1-(trifluoromethyl)piperidin-2-yl]methyl]carbamate
SMILESO=C(NCC1CCCCN1C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C15H19F3N2O2/c16-15(17,18)20-9-5-4-8-13(20)10-19-14(21)22-11-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,19,21)
InChIKeyGDYWOGIKDUNQNQ-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
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 N-[(1-methylpiperidin-2-yl)methyl]carbamate
CID 130580965
benzyl N-[[(2R)-1-(2-aminoethyl)piperidin-2-yl]methyl]carbamate
CID 96553890
2-[(2R)-2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]acetic acid
CID 96554064
2-[(2R)-2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioic acid
CID 68603488
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
benzyl N-[[(2S)-1-(1-cyclohexylethyl)pyrrolidin-2-yl]methyl]carbamate
CID 59362143
diethyl 2-[2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioate
CID 72533168
benzyl N-(piperidin-1-ylmethyl)carbamate
CID 22375295
benzyl N-[(4-aminocyclohexyl)methyl]carbamate
CID 59845659
benzyl N-(oxetan-3-ylmethyl)carbamate
CID 155920910
benzyl (2S)-2-[[(2-aminoacetyl)amino]methyl]piperidine-1-carboxylate
CID 96552602
3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
CID 22350247

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[1-(trifluoromethyl)piperidin-2-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[1-(trifluoromethyl)piperidin-2-yl]methyl]carbamate (CID 71648853) is benzyl N-[[1-(trifluoromethyl)piperidin-2-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[1-(trifluoromethyl)piperidin-2-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[1-(trifluoromethyl)piperidin-2-yl]methyl]carbamate is O=C(NCC1CCCCN1C(F)(F)F)OCc1ccccc1.
What is the InChIKey of benzyl N-[[1-(trifluoromethyl)piperidin-2-yl]methyl]carbamate?
The InChIKey is GDYWOGIKDUNQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c16-15(17,18)20-9-5-4-8-13(20)10-19-14(21)22-11-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,19,21).
What are the key properties of benzyl N-[[1-(trifluoromethyl)piperidin-2-yl]methyl]carbamate?
benzyl N-[[1-(trifluoromethyl)piperidin-2-yl]methyl]carbamate has a molecular weight of 316.32 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[1-(trifluoromethyl)piperidin-2-yl]methyl]carbamate is sourced from PubChem (CID 71648853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).