benzyl 3-(fluoromethyl)-4-methylpiperazine-1-carboxylate

C14H19FN2O2 — CID 86705437

IUPACbenzyl 3-(fluoromethyl)-4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)OCc2ccccc2)CC1CF
InChIInChI=1S/C14H19FN2O2/c1-16-7-8-17(10-13(16)9-15)14(18)19-11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3
InChIKeyCABHFQJOARIPPY-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.91
Rot. Bonds3

About benzyl 3-(fluoromethyl)-4-methylpiperazine-1-carboxylate

benzyl 3-(fluoromethyl)-4-methylpiperazine-1-carboxylate (PubChem CID 86705437) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is benzyl 3-(fluoromethyl)-4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(fluoromethyl)-4-methylpiperazine-1-carboxylate
PubChem CID86705437
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Namebenzyl 3-(fluoromethyl)-4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)OCc2ccccc2)CC1CF
InChIInChI=1S/C14H19FN2O2/c1-16-7-8-17(10-13(16)9-15)14(18)19-11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3
InChIKeyCABHFQJOARIPPY-UHFFFAOYSA-N
XLogP1.91
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (3R)-4-ethyl-3-(fluoromethyl)piperazine-1-carboxylate
CID 176897500
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl (3R)-4-(2-hydroxyethyl)-3-methylpiperazine-1-carboxylate
CID 96554940
benzyl 3-fluoro-4-iodopiperidine-1-carboxylate
CID 166077335
benzyl (3R,4S)-4-amino-3-fluoropiperidine-1-carboxylate;hydrochloride
CID 129320025
benzyl 3-fluoro-4-hydroxyazocane-1-carboxylate
CID 122547417
benzyl 3-(4-acetylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110678504
dibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate
CID 169084564

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(fluoromethyl)-4-methylpiperazine-1-carboxylate?
The IUPAC name of benzyl 3-(fluoromethyl)-4-methylpiperazine-1-carboxylate (CID 86705437) is benzyl 3-(fluoromethyl)-4-methylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl 3-(fluoromethyl)-4-methylpiperazine-1-carboxylate?
The canonical SMILES for benzyl 3-(fluoromethyl)-4-methylpiperazine-1-carboxylate is CN1CCN(C(=O)OCc2ccccc2)CC1CF.
What is the InChIKey of benzyl 3-(fluoromethyl)-4-methylpiperazine-1-carboxylate?
The InChIKey is CABHFQJOARIPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2/c1-16-7-8-17(10-13(16)9-15)14(18)19-11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3.
What are the key properties of benzyl 3-(fluoromethyl)-4-methylpiperazine-1-carboxylate?
benzyl 3-(fluoromethyl)-4-methylpiperazine-1-carboxylate has a molecular weight of 266.32 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(fluoromethyl)-4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 86705437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).