5-(3-fluoro-4-methylphenyl)spiro[2-benzofuran-3,4'-piperidine]-1-one

C19H18FNO2 — CID 139378991

IUPAC5-(3-fluoro-4-methylphenyl)spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCc1ccc(-c2ccc3c(c2)C2(CCNCC2)OC3=O)cc1F
InChIInChI=1S/C19H18FNO2/c1-12-2-3-14(11-17(12)20)13-4-5-15-16(10-13)19(23-18(15)22)6-8-21-9-7-19/h2-5,10-11,21H,6-9H2,1H3
InChIKeyKDAQNHNFWQYOIZ-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.55
Rot. Bonds1

About 5-(3-fluoro-4-methylphenyl)spiro[2-benzofuran-3,4'-piperidine]-1-one

5-(3-fluoro-4-methylphenyl)spiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 139378991) has the molecular formula C19H18FNO2 and a molecular weight of 311.36 g/mol. Its IUPAC name is 5-(3-fluoro-4-methylphenyl)spiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name5-(3-fluoro-4-methylphenyl)spiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID139378991
Molecular FormulaC19H18FNO2
Molecular Weight311.36 g/mol
Exact Mass311.13
IUPAC Name5-(3-fluoro-4-methylphenyl)spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCc1ccc(-c2ccc3c(c2)C2(CCNCC2)OC3=O)cc1F
InChIInChI=1S/C19H18FNO2/c1-12-2-3-14(11-17(12)20)13-4-5-15-16(10-13)19(23-18(15)22)6-8-21-9-7-19/h2-5,10-11,21H,6-9H2,1H3
InChIKeyKDAQNHNFWQYOIZ-UHFFFAOYSA-N
XLogP3.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-methylphenyl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 5-(3-fluoro-4-methylphenyl)spiro[2-benzofuran-3,4'-piperidine]-1-one (CID 139378991) is 5-(3-fluoro-4-methylphenyl)spiro[2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for 5-(3-fluoro-4-methylphenyl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 5-(3-fluoro-4-methylphenyl)spiro[2-benzofuran-3,4'-piperidine]-1-one is Cc1ccc(-c2ccc3c(c2)C2(CCNCC2)OC3=O)cc1F.
What is the InChIKey of 5-(3-fluoro-4-methylphenyl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is KDAQNHNFWQYOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO2/c1-12-2-3-14(11-17(12)20)13-4-5-15-16(10-13)19(23-18(15)22)6-8-21-9-7-19/h2-5,10-11,21H,6-9H2,1H3.
What are the key properties of 5-(3-fluoro-4-methylphenyl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
5-(3-fluoro-4-methylphenyl)spiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 311.36 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methylphenyl)spiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 139378991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).