3-(2,3-dichloro-5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-3-methylpiperidine

C14H16Cl2FNO — CID 22495751

IUPAC3-(2,3-dichloro-5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-3-methylpiperidine
SMILESCC1(c2cc(F)cc3c2OC(Cl)C3Cl)CCCNC1
InChIInChI=1S/C14H16Cl2FNO/c1-14(3-2-4-18-7-14)10-6-8(17)5-9-11(15)13(16)19-12(9)10/h5-6,11,13,18H,2-4,7H2,1H3
InChIKeyLOGMPCYNNJNFFW-UHFFFAOYSA-N
MW304.19 g/mol
LogP3.70
Rot. Bonds1

About 3-(2,3-dichloro-5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-3-methylpiperidine

3-(2,3-dichloro-5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-3-methylpiperidine (PubChem CID 22495751) has the molecular formula C14H16Cl2FNO and a molecular weight of 304.19 g/mol. Its IUPAC name is 3-(2,3-dichloro-5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-3-methylpiperidine.

Molecular Properties

Compound Name3-(2,3-dichloro-5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-3-methylpiperidine
PubChem CID22495751
Molecular FormulaC14H16Cl2FNO
Molecular Weight304.19 g/mol
Exact Mass303.06
IUPAC Name3-(2,3-dichloro-5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-3-methylpiperidine
SMILESCC1(c2cc(F)cc3c2OC(Cl)C3Cl)CCCNC1
InChIInChI=1S/C14H16Cl2FNO/c1-14(3-2-4-18-7-14)10-6-8(17)5-9-11(15)13(16)19-12(9)10/h5-6,11,13,18H,2-4,7H2,1H3
InChIKeyLOGMPCYNNJNFFW-UHFFFAOYSA-N
XLogP3.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichloro-5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-3-methylpiperidine?
The IUPAC name of 3-(2,3-dichloro-5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-3-methylpiperidine (CID 22495751) is 3-(2,3-dichloro-5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-3-methylpiperidine.
What is the SMILES notation for 3-(2,3-dichloro-5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-3-methylpiperidine?
The canonical SMILES for 3-(2,3-dichloro-5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-3-methylpiperidine is CC1(c2cc(F)cc3c2OC(Cl)C3Cl)CCCNC1.
What is the InChIKey of 3-(2,3-dichloro-5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-3-methylpiperidine?
The InChIKey is LOGMPCYNNJNFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2FNO/c1-14(3-2-4-18-7-14)10-6-8(17)5-9-11(15)13(16)19-12(9)10/h5-6,11,13,18H,2-4,7H2,1H3.
What are the key properties of 3-(2,3-dichloro-5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-3-methylpiperidine?
3-(2,3-dichloro-5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-3-methylpiperidine has a molecular weight of 304.19 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichloro-5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-3-methylpiperidine is sourced from PubChem (CID 22495751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).