(3,5-dichloro-4-fluorophenyl)methyl piperazine-1-carboxylate

C12H13Cl2FN2O2 — CID 66720609

IUPAC(3,5-dichloro-4-fluorophenyl)methyl piperazine-1-carboxylate
SMILESO=C(OCc1cc(Cl)c(F)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C12H13Cl2FN2O2/c13-9-5-8(6-10(14)11(9)15)7-19-12(18)17-3-1-16-2-4-17/h5-6,16H,1-4,7H2
InChIKeyDASXHRQAORPISV-UHFFFAOYSA-N
MW307.15 g/mol
LogP2.67
Rot. Bonds2

About (3,5-dichloro-4-fluorophenyl)methyl piperazine-1-carboxylate

(3,5-dichloro-4-fluorophenyl)methyl piperazine-1-carboxylate (PubChem CID 66720609) has the molecular formula C12H13Cl2FN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is (3,5-dichloro-4-fluorophenyl)methyl piperazine-1-carboxylate.

Molecular Properties

Compound Name(3,5-dichloro-4-fluorophenyl)methyl piperazine-1-carboxylate
PubChem CID66720609
Molecular FormulaC12H13Cl2FN2O2
Molecular Weight307.15 g/mol
Exact Mass306.03
IUPAC Name(3,5-dichloro-4-fluorophenyl)methyl piperazine-1-carboxylate
SMILESO=C(OCc1cc(Cl)c(F)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C12H13Cl2FN2O2/c13-9-5-8(6-10(14)11(9)15)7-19-12(18)17-3-1-16-2-4-17/h5-6,16H,1-4,7H2
InChIKeyDASXHRQAORPISV-UHFFFAOYSA-N
XLogP2.67
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Carbamic acid, (2-(diethylamino)ethyl)-, o-chlorobenzyl ester, monohydrochloride
CID 58427
Carbamic acid, (2-(diethylamino)ethyl)-, p-chlorobenzyl ester, monohydrochloride
CID 58429
3,5-Dichlorobenzyl piperazine-1-carboxylate
CID 59474105
(3-Chloro-4-fluorophenyl)methyl piperidine-1-carboxylate
CID 66720542
(3,5-Dichloro-4-fluorophenyl)methyl piperidine-1-carboxylate
CID 66720568
(4-Chloro-2-fluorophenyl)methyl piperazine-1-carboxylate
CID 66720606
(3-Chloro-5-fluorophenyl)methyl piperazine-1-carboxylate
CID 66720619
(3-Chloro-4,5-difluorophenyl)methyl piperazine-1-carboxylate
CID 66720628
[3-Chloro-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
CID 66720678
[3-Chloro-5-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
CID 66720694
(4-Chloro-3-fluorophenyl)methyl piperazine-1-carboxylate
CID 66720699
(3,4-Difluorophenyl)methyl piperazine-1-carboxylate
CID 69141353

Frequently Asked Questions

What is the IUPAC name of (3,5-dichloro-4-fluorophenyl)methyl piperazine-1-carboxylate?
The IUPAC name of (3,5-dichloro-4-fluorophenyl)methyl piperazine-1-carboxylate (CID 66720609) is (3,5-dichloro-4-fluorophenyl)methyl piperazine-1-carboxylate.
What is the SMILES notation for (3,5-dichloro-4-fluorophenyl)methyl piperazine-1-carboxylate?
The canonical SMILES for (3,5-dichloro-4-fluorophenyl)methyl piperazine-1-carboxylate is O=C(OCc1cc(Cl)c(F)c(Cl)c1)N1CCNCC1.
What is the InChIKey of (3,5-dichloro-4-fluorophenyl)methyl piperazine-1-carboxylate?
The InChIKey is DASXHRQAORPISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2FN2O2/c13-9-5-8(6-10(14)11(9)15)7-19-12(18)17-3-1-16-2-4-17/h5-6,16H,1-4,7H2.
What are the key properties of (3,5-dichloro-4-fluorophenyl)methyl piperazine-1-carboxylate?
(3,5-dichloro-4-fluorophenyl)methyl piperazine-1-carboxylate has a molecular weight of 307.15 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-4-fluorophenyl)methyl piperazine-1-carboxylate is sourced from PubChem (CID 66720609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).