(3R,4R)-4-(3,5-dichloro-6-fluoro-1-benzofuran-7-yl)-3-methylpiperidine

C14H14Cl2FNO — CID 20775581

IUPAC(3R,4R)-4-(3,5-dichloro-6-fluoro-1-benzofuran-7-yl)-3-methylpiperidine
SMILESC[C@H]1CNCC[C@H]1c1c(F)c(Cl)cc2c(Cl)coc12
InChIInChI=1S/C14H14Cl2FNO/c1-7-5-18-3-2-8(7)12-13(17)10(15)4-9-11(16)6-19-14(9)12/h4,6-8,18H,2-3,5H2,1H3/t7-,8+/m0/s1
InChIKeyDALMBSFWPZHVLA-JGVFFNPUSA-N
MW302.18 g/mol
LogP4.59
Rot. Bonds1

About (3R,4R)-4-(3,5-dichloro-6-fluoro-1-benzofuran-7-yl)-3-methylpiperidine

(3R,4R)-4-(3,5-dichloro-6-fluoro-1-benzofuran-7-yl)-3-methylpiperidine (PubChem CID 20775581) has the molecular formula C14H14Cl2FNO and a molecular weight of 302.18 g/mol. Its IUPAC name is (3R,4R)-4-(3,5-dichloro-6-fluoro-1-benzofuran-7-yl)-3-methylpiperidine.

Molecular Properties

Compound Name(3R,4R)-4-(3,5-dichloro-6-fluoro-1-benzofuran-7-yl)-3-methylpiperidine
PubChem CID20775581
Molecular FormulaC14H14Cl2FNO
Molecular Weight302.18 g/mol
Exact Mass301.04
IUPAC Name(3R,4R)-4-(3,5-dichloro-6-fluoro-1-benzofuran-7-yl)-3-methylpiperidine
SMILESC[C@H]1CNCC[C@H]1c1c(F)c(Cl)cc2c(Cl)coc12
InChIInChI=1S/C14H14Cl2FNO/c1-7-5-18-3-2-8(7)12-13(17)10(15)4-9-11(16)6-19-14(9)12/h4,6-8,18H,2-3,5H2,1H3/t7-,8+/m0/s1
InChIKeyDALMBSFWPZHVLA-JGVFFNPUSA-N
XLogP4.59
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(3,5-dichloro-6-fluoro-1-benzofuran-7-yl)-3-methylpiperidine?
The IUPAC name of (3R,4R)-4-(3,5-dichloro-6-fluoro-1-benzofuran-7-yl)-3-methylpiperidine (CID 20775581) is (3R,4R)-4-(3,5-dichloro-6-fluoro-1-benzofuran-7-yl)-3-methylpiperidine.
What is the SMILES notation for (3R,4R)-4-(3,5-dichloro-6-fluoro-1-benzofuran-7-yl)-3-methylpiperidine?
The canonical SMILES for (3R,4R)-4-(3,5-dichloro-6-fluoro-1-benzofuran-7-yl)-3-methylpiperidine is C[C@H]1CNCC[C@H]1c1c(F)c(Cl)cc2c(Cl)coc12.
What is the InChIKey of (3R,4R)-4-(3,5-dichloro-6-fluoro-1-benzofuran-7-yl)-3-methylpiperidine?
The InChIKey is DALMBSFWPZHVLA-JGVFFNPUSA-N. The full InChI is InChI=1S/C14H14Cl2FNO/c1-7-5-18-3-2-8(7)12-13(17)10(15)4-9-11(16)6-19-14(9)12/h4,6-8,18H,2-3,5H2,1H3/t7-,8+/m0/s1.
What are the key properties of (3R,4R)-4-(3,5-dichloro-6-fluoro-1-benzofuran-7-yl)-3-methylpiperidine?
(3R,4R)-4-(3,5-dichloro-6-fluoro-1-benzofuran-7-yl)-3-methylpiperidine has a molecular weight of 302.18 g/mol, XLogP of 4.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(3,5-dichloro-6-fluoro-1-benzofuran-7-yl)-3-methylpiperidine is sourced from PubChem (CID 20775581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).