[3-chloro-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate

C13H14ClF3N2O2 — CID 66720678

IUPAC[3-chloro-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
SMILESO=C(OCc1ccc(C(F)(F)F)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C13H14ClF3N2O2/c14-11-7-9(1-2-10(11)13(15,16)17)8-21-12(20)19-5-3-18-4-6-19/h1-2,7,18H,3-6,8H2
InChIKeyPXFKKMOPIXCMLX-UHFFFAOYSA-N
MW322.71 g/mol
LogP2.90
Rot. Bonds2

About [3-chloro-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate

[3-chloro-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate (PubChem CID 66720678) has the molecular formula C13H14ClF3N2O2 and a molecular weight of 322.71 g/mol. Its IUPAC name is [3-chloro-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate.

Molecular Properties

Compound Name[3-chloro-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
PubChem CID66720678
Molecular FormulaC13H14ClF3N2O2
Molecular Weight322.71 g/mol
Exact Mass322.07
IUPAC Name[3-chloro-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
SMILESO=C(OCc1ccc(C(F)(F)F)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C13H14ClF3N2O2/c14-11-7-9(1-2-10(11)13(15,16)17)8-21-12(20)19-5-3-18-4-6-19/h1-2,7,18H,3-6,8H2
InChIKeyPXFKKMOPIXCMLX-UHFFFAOYSA-N
XLogP2.90
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.71
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Carbamic acid, (2-(diethylamino)ethyl)-, o-chlorobenzyl ester, monohydrochloride
CID 58427
3,5-Dichlorobenzyl piperazine-1-carboxylate
CID 59474105
Piperazine-1-carboxylic acid 4-(trifluoromethyl)benzyl ester
CID 23081254
[3-Fluoro-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
CID 66720509
[3-Chloro-4-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate
CID 66720551
[2,3-Difluoro-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
CID 66720555
(4-Chloro-2-fluorophenyl)methyl piperazine-1-carboxylate
CID 66720606
(3,5-Dichloro-4-fluorophenyl)methyl piperazine-1-carboxylate
CID 66720609
(3-Chloro-5-fluorophenyl)methyl piperazine-1-carboxylate
CID 66720619
(3-Chloro-4,5-difluorophenyl)methyl piperazine-1-carboxylate
CID 66720628
[3-Chloro-5-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
CID 66720694
(4-Chloro-3-fluorophenyl)methyl piperazine-1-carboxylate
CID 66720699

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate?
The IUPAC name of [3-chloro-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate (CID 66720678) is [3-chloro-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate.
What is the SMILES notation for [3-chloro-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate?
The canonical SMILES for [3-chloro-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate is O=C(OCc1ccc(C(F)(F)F)c(Cl)c1)N1CCNCC1.
What is the InChIKey of [3-chloro-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate?
The InChIKey is PXFKKMOPIXCMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N2O2/c14-11-7-9(1-2-10(11)13(15,16)17)8-21-12(20)19-5-3-18-4-6-19/h1-2,7,18H,3-6,8H2.
What are the key properties of [3-chloro-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate?
[3-chloro-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate has a molecular weight of 322.71 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate is sourced from PubChem (CID 66720678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).