(2-chloro-6-fluoro-4-prop-2-ynoxyphenyl)methyl 2-ethylpiperazine-1-carboxylate

C17H20ClFN2O3 — CID 10108832

IUPAC(2-chloro-6-fluoro-4-prop-2-ynoxyphenyl)methyl 2-ethylpiperazine-1-carboxylate
SMILESC#CCOc1cc(F)c(COC(=O)N2CCNCC2CC)c(Cl)c1
InChIInChI=1S/C17H20ClFN2O3/c1-3-7-23-13-8-15(18)14(16(19)9-13)11-24-17(22)21-6-5-20-10-12(21)4-2/h1,8-9,12,20H,4-7,10-11H2,2H3
InChIKeyOTZUXDKPQPFVDM-UHFFFAOYSA-N
MW354.81 g/mol
LogP2.81
Rot. Bonds5

About (2-chloro-6-fluoro-4-prop-2-ynoxyphenyl)methyl 2-ethylpiperazine-1-carboxylate

(2-chloro-6-fluoro-4-prop-2-ynoxyphenyl)methyl 2-ethylpiperazine-1-carboxylate (PubChem CID 10108832) has the molecular formula C17H20ClFN2O3 and a molecular weight of 354.81 g/mol. Its IUPAC name is (2-chloro-6-fluoro-4-prop-2-ynoxyphenyl)methyl 2-ethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(2-chloro-6-fluoro-4-prop-2-ynoxyphenyl)methyl 2-ethylpiperazine-1-carboxylate
PubChem CID10108832
Molecular FormulaC17H20ClFN2O3
Molecular Weight354.81 g/mol
Exact Mass354.11
IUPAC Name(2-chloro-6-fluoro-4-prop-2-ynoxyphenyl)methyl 2-ethylpiperazine-1-carboxylate
SMILESC#CCOc1cc(F)c(COC(=O)N2CCNCC2CC)c(Cl)c1
InChIInChI=1S/C17H20ClFN2O3/c1-3-7-23-13-8-15(18)14(16(19)9-13)11-24-17(22)21-6-5-20-10-12(21)4-2/h1,8-9,12,20H,4-7,10-11H2,2H3
InChIKeyOTZUXDKPQPFVDM-UHFFFAOYSA-N
XLogP2.81
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.81
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluoro-4-prop-2-ynoxyphenyl)methyl 2-ethylpiperazine-1-carboxylate?
The IUPAC name of (2-chloro-6-fluoro-4-prop-2-ynoxyphenyl)methyl 2-ethylpiperazine-1-carboxylate (CID 10108832) is (2-chloro-6-fluoro-4-prop-2-ynoxyphenyl)methyl 2-ethylpiperazine-1-carboxylate.
What is the SMILES notation for (2-chloro-6-fluoro-4-prop-2-ynoxyphenyl)methyl 2-ethylpiperazine-1-carboxylate?
The canonical SMILES for (2-chloro-6-fluoro-4-prop-2-ynoxyphenyl)methyl 2-ethylpiperazine-1-carboxylate is C#CCOc1cc(F)c(COC(=O)N2CCNCC2CC)c(Cl)c1.
What is the InChIKey of (2-chloro-6-fluoro-4-prop-2-ynoxyphenyl)methyl 2-ethylpiperazine-1-carboxylate?
The InChIKey is OTZUXDKPQPFVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2O3/c1-3-7-23-13-8-15(18)14(16(19)9-13)11-24-17(22)21-6-5-20-10-12(21)4-2/h1,8-9,12,20H,4-7,10-11H2,2H3.
What are the key properties of (2-chloro-6-fluoro-4-prop-2-ynoxyphenyl)methyl 2-ethylpiperazine-1-carboxylate?
(2-chloro-6-fluoro-4-prop-2-ynoxyphenyl)methyl 2-ethylpiperazine-1-carboxylate has a molecular weight of 354.81 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluoro-4-prop-2-ynoxyphenyl)methyl 2-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 10108832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).