1-chloroethyl 4-[5-(2-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate

C18H19ClFN3O2 — CID 141044300

IUPAC1-chloroethyl 4-[5-(2-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(Cl)OC(=O)N1CCN(c2ccc(-c3ccccc3F)cn2)CC1
InChIInChI=1S/C18H19ClFN3O2/c1-13(19)25-18(24)23-10-8-22(9-11-23)17-7-6-14(12-21-17)15-4-2-3-5-16(15)20/h2-7,12-13H,8-11H2,1H3
InChIKeyHKONABMTLNVLKC-UHFFFAOYSA-N
MW363.82 g/mol
LogP3.73
Rot. Bonds3

About 1-chloroethyl 4-[5-(2-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate

1-chloroethyl 4-[5-(2-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 141044300) has the molecular formula C18H19ClFN3O2 and a molecular weight of 363.82 g/mol. Its IUPAC name is 1-chloroethyl 4-[5-(2-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1-chloroethyl 4-[5-(2-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID141044300
Molecular FormulaC18H19ClFN3O2
Molecular Weight363.82 g/mol
Exact Mass363.11
IUPAC Name1-chloroethyl 4-[5-(2-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(Cl)OC(=O)N1CCN(c2ccc(-c3ccccc3F)cn2)CC1
InChIInChI=1S/C18H19ClFN3O2/c1-13(19)25-18(24)23-10-8-22(9-11-23)17-7-6-14(12-21-17)15-4-2-3-5-16(15)20/h2-7,12-13H,8-11H2,1H3
InChIKeyHKONABMTLNVLKC-UHFFFAOYSA-N
XLogP3.73
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[5-(2-fluorophenyl)-2-pyridinyl]piperazin-1-yl]-2-methoxyethanone
CID 141044306
2-[4-[5-(2-fluorophenyl)-2-pyridinyl]piperazin-1-yl]ethyl acetate
CID 141044311
4-(5-phenyl-2-pyridinyl)piperazine-1-carboxylic acid
CID 68644218
tert-butyl 4-[5-[3-fluoro-4-(methylamino)phenyl]-2-pyridinyl]piperazine-1-carboxylate
CID 144646161
methyl 4-(5-propan-2-yl-2-pyridinyl)piperazine-1-carboxylate
CID 165380767
ethyl 4-[5-[(2-fluorophenyl)methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 109156537
1-[4-[6-(2-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one
CID 68680225
(2,6-difluorophenyl)-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone
CID 53172823
propan-2-yl 4-(3-phenylimidazo[1,2-b]pyridazin-6-yl)piperazine-1-carboxylate;hydrochloride
CID 86696442
1-[4-(5-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 176935100
ethane;1-[4-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 145287058
2-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 55675537

Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl 4-[5-(2-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of 1-chloroethyl 4-[5-(2-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate (CID 141044300) is 1-chloroethyl 4-[5-(2-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for 1-chloroethyl 4-[5-(2-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for 1-chloroethyl 4-[5-(2-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate is CC(Cl)OC(=O)N1CCN(c2ccc(-c3ccccc3F)cn2)CC1.
What is the InChIKey of 1-chloroethyl 4-[5-(2-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is HKONABMTLNVLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O2/c1-13(19)25-18(24)23-10-8-22(9-11-23)17-7-6-14(12-21-17)15-4-2-3-5-16(15)20/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 1-chloroethyl 4-[5-(2-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate?
1-chloroethyl 4-[5-(2-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 363.82 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl 4-[5-(2-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 141044300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).