1-(2-chloroethyl)-4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine

C15H20ClFN2O — CID 66361479

IUPAC1-(2-chloroethyl)-4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine
SMILESFc1ccc2c(c1)CC(CN1CCN(CCCl)CC1)O2
InChIInChI=1S/C15H20ClFN2O/c16-3-4-18-5-7-19(8-6-18)11-14-10-12-9-13(17)1-2-15(12)20-14/h1-2,9,14H,3-8,10-11H2
InChIKeyREQQOSPGQVELHZ-UHFFFAOYSA-N
MW298.79 g/mol
LogP1.99
Rot. Bonds4

About 1-(2-chloroethyl)-4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine

1-(2-chloroethyl)-4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine (PubChem CID 66361479) has the molecular formula C15H20ClFN2O and a molecular weight of 298.79 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine
PubChem CID66361479
Molecular FormulaC15H20ClFN2O
Molecular Weight298.79 g/mol
Exact Mass298.12
IUPAC Name1-(2-chloroethyl)-4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine
SMILESFc1ccc2c(c1)CC(CN1CCN(CCCl)CC1)O2
InChIInChI=1S/C15H20ClFN2O/c16-3-4-18-5-7-19(8-6-18)11-14-10-12-9-13(17)1-2-15(12)20-14/h1-2,9,14H,3-8,10-11H2
InChIKeyREQQOSPGQVELHZ-UHFFFAOYSA-N
XLogP1.99
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloroethoxy)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine
CID 82684841
1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-4-carbonitrile
CID 66363731
3-chloro-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine
CID 66362056
1-(2-chloroethyl)-4-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1,4-diazepane
CID 66364035
1-[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-yl]ethanamine
CID 66366018
1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid
CID 66365126
1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylazetidin-3-ol
CID 66361467
3-ethyl-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]azetidin-3-amine
CID 66362444
1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3,3-dimethylpiperazine
CID 66359956
3-ethyl-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-amine
CID 81459003
[(2R)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 92670115
4-(chloromethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazole
CID 106720840

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine?
The IUPAC name of 1-(2-chloroethyl)-4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine (CID 66361479) is 1-(2-chloroethyl)-4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine.
What is the SMILES notation for 1-(2-chloroethyl)-4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine?
The canonical SMILES for 1-(2-chloroethyl)-4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine is Fc1ccc2c(c1)CC(CN1CCN(CCCl)CC1)O2.
What is the InChIKey of 1-(2-chloroethyl)-4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine?
The InChIKey is REQQOSPGQVELHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O/c16-3-4-18-5-7-19(8-6-18)11-14-10-12-9-13(17)1-2-15(12)20-14/h1-2,9,14H,3-8,10-11H2.
What are the key properties of 1-(2-chloroethyl)-4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine?
1-(2-chloroethyl)-4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine has a molecular weight of 298.79 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine is sourced from PubChem (CID 66361479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).