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

C13H14ClF3N2O3 — CID 66720697

IUPAC[4-chloro-3-(trifluoromethoxy)phenyl]methyl piperazine-1-carboxylate
SMILESO=C(OCc1ccc(Cl)c(OC(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C13H14ClF3N2O3/c14-10-2-1-9(7-11(10)22-13(15,16)17)8-21-12(20)19-5-3-18-4-6-19/h1-2,7,18H,3-6,8H2
InChIKeyIKIXIUBIWDNLGY-UHFFFAOYSA-N
MW338.71 g/mol
LogP2.78
Rot. Bonds3

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

[4-chloro-3-(trifluoromethoxy)phenyl]methyl piperazine-1-carboxylate (PubChem CID 66720697) has the molecular formula C13H14ClF3N2O3 and a molecular weight of 338.71 g/mol. Its IUPAC name is [4-chloro-3-(trifluoromethoxy)phenyl]methyl piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-chloro-3-(trifluoromethoxy)phenyl]methyl piperazine-1-carboxylate
PubChem CID66720697
Molecular FormulaC13H14ClF3N2O3
Molecular Weight338.71 g/mol
Exact Mass338.06
IUPAC Name[4-chloro-3-(trifluoromethoxy)phenyl]methyl piperazine-1-carboxylate
SMILESO=C(OCc1ccc(Cl)c(OC(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C13H14ClF3N2O3/c14-10-2-1-9(7-11(10)22-13(15,16)17)8-21-12(20)19-5-3-18-4-6-19/h1-2,7,18H,3-6,8H2
InChIKeyIKIXIUBIWDNLGY-UHFFFAOYSA-N
XLogP2.78
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.71
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-chloro-3-(trifluoromethoxy)phenyl]methyl piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-chloro-4-(trifluoromethoxy)phenyl]methyl piperidine-1-carboxylate
CID 66720549
[4-(trifluoromethoxy)phenyl]methyl 1,4-diazepane-1-carboxylate
CID 91165580
[4-methyl-3-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
CID 66720556
(4-hydroxyphenyl)methyl piperazine-1-carboxylate
CID 141088102
[3,5-bis(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
CID 87123270
(4-tert-butylphenyl)methyl piperazine-1-carboxylate
CID 69141163
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
1-[4-chloro-3-(trifluoromethoxy)phenyl]piperazine;dihydrochloride
CID 86618922
(4-chloro-2-fluorophenyl)methyl piperazine-1-carboxylate
CID 66720606
4-[3-fluoro-4-(trifluoromethoxy)phenyl]but-2-ynoxymethyl piperazine-1-carboxylate
CID 156743474
(3-methoxyphenyl)methyl piperazine-1-carboxylate
CID 69142530
2-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]propanedioic acid
CID 69046821

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(trifluoromethoxy)phenyl]methyl piperazine-1-carboxylate?
The IUPAC name of [4-chloro-3-(trifluoromethoxy)phenyl]methyl piperazine-1-carboxylate (CID 66720697) is [4-chloro-3-(trifluoromethoxy)phenyl]methyl piperazine-1-carboxylate.
What is the SMILES notation for [4-chloro-3-(trifluoromethoxy)phenyl]methyl piperazine-1-carboxylate?
The canonical SMILES for [4-chloro-3-(trifluoromethoxy)phenyl]methyl piperazine-1-carboxylate is O=C(OCc1ccc(Cl)c(OC(F)(F)F)c1)N1CCNCC1.
What is the InChIKey of [4-chloro-3-(trifluoromethoxy)phenyl]methyl piperazine-1-carboxylate?
The InChIKey is IKIXIUBIWDNLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N2O3/c14-10-2-1-9(7-11(10)22-13(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 [4-chloro-3-(trifluoromethoxy)phenyl]methyl piperazine-1-carboxylate?
[4-chloro-3-(trifluoromethoxy)phenyl]methyl piperazine-1-carboxylate has a molecular weight of 338.71 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(trifluoromethoxy)phenyl]methyl piperazine-1-carboxylate is sourced from PubChem (CID 66720697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).