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

C15H18F3NO2 — CID 134847571

IUPACbenzyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate
SMILESO=C(OCc1ccccc1)C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C15H18F3NO2/c16-15(17,18)11-19-8-6-13(7-9-19)14(20)21-10-12-4-2-1-3-5-12/h1-5,13H,6-11H2
InChIKeyVFFAMQUTGVXIGY-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.00
Rot. Bonds4

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

benzyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate (PubChem CID 134847571) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is benzyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate
PubChem CID134847571
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Namebenzyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate
SMILESO=C(OCc1ccccc1)C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C15H18F3NO2/c16-15(17,18)11-19-8-6-13(7-9-19)14(20)21-10-12-4-2-1-3-5-12/h1-5,13H,6-11H2
InChIKeyVFFAMQUTGVXIGY-UHFFFAOYSA-N
XLogP3.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Carbobenzoxy-4-piperidinecarboxylic Acid
CID 736489
1-(Cyclohexylmethyl)-4-[(4-fluorophenyl)methoxymethyl]piperidine;hydrochloride
CID 45262178
4-[(4-Fluorophenyl)methoxymethyl]-1-pentylpiperidine;hydrochloride
CID 45262188
benzyl 4-(aminocarbonyl)tetrahydro-1(2H)-pyridinecarboxylate
CID 2776131
3-Piperidinecarboxylic acid, 1-methyl-, benzyl ester
CID 201117
Benzyl 4-formylpiperidine-1-carboxylate
CID 2776272
Benzyl 4-methylidenepiperidine-1-carboxylate
CID 15519136
1-(4-Phenylmethoxybutyl)piperidine
CID 54129740
Benzyl piperidine-1-carboxylate
CID 228749
Isonipecotic acid, 1-methyl-, diphenylmethyl ester
CID 59331
N-Cbz-3-piperidineacetic acid
CID 4247237
Benzyl 2-(4-oxopiperidin-1-yl)acetate
CID 18187989

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate?
The IUPAC name of benzyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate (CID 134847571) is benzyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate.
What is the SMILES notation for benzyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate?
The canonical SMILES for benzyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate is O=C(OCc1ccccc1)C1CCN(CC(F)(F)F)CC1.
What is the InChIKey of benzyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate?
The InChIKey is VFFAMQUTGVXIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c16-15(17,18)11-19-8-6-13(7-9-19)14(20)21-10-12-4-2-1-3-5-12/h1-5,13H,6-11H2.
What are the key properties of benzyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate?
benzyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate has a molecular weight of 301.31 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate is sourced from PubChem (CID 134847571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).