N-[(4S)-6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]-2-fluorobenzamide

C17H18FNO2 — CID 940737

IUPACN-[(4S)-6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]-2-fluorobenzamide
SMILESCC1(C)Cc2occc2[C@@H](NC(=O)c2ccccc2F)C1
InChIInChI=1S/C17H18FNO2/c1-17(2)9-14(12-7-8-21-15(12)10-17)19-16(20)11-5-3-4-6-13(11)18/h3-8,14H,9-10H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeySOTKPILTZREXHT-AWEZNQCLSA-N
MW287.33 g/mol
LogP3.86
Rot. Bonds2

About N-[(4S)-6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]-2-fluorobenzamide

N-[(4S)-6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]-2-fluorobenzamide (PubChem CID 940737) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is N-[(4S)-6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(4S)-6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]-2-fluorobenzamide
PubChem CID940737
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC NameN-[(4S)-6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]-2-fluorobenzamide
SMILESCC1(C)Cc2occc2[C@@H](NC(=O)c2ccccc2F)C1
InChIInChI=1S/C17H18FNO2/c1-17(2)9-14(12-7-8-21-15(12)10-17)19-16(20)11-5-3-4-6-13(11)18/h3-8,14H,9-10H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeySOTKPILTZREXHT-AWEZNQCLSA-N
XLogP3.86
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]-2-fluorobenzamide?
The IUPAC name of N-[(4S)-6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]-2-fluorobenzamide (CID 940737) is N-[(4S)-6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[(4S)-6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]-2-fluorobenzamide?
The canonical SMILES for N-[(4S)-6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]-2-fluorobenzamide is CC1(C)Cc2occc2[C@@H](NC(=O)c2ccccc2F)C1.
What is the InChIKey of N-[(4S)-6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]-2-fluorobenzamide?
The InChIKey is SOTKPILTZREXHT-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-17(2)9-14(12-7-8-21-15(12)10-17)19-16(20)11-5-3-4-6-13(11)18/h3-8,14H,9-10H2,1-2H3,(H,19,20)/t14-/m0/s1.
What are the key properties of N-[(4S)-6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]-2-fluorobenzamide?
N-[(4S)-6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]-2-fluorobenzamide has a molecular weight of 287.33 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]-2-fluorobenzamide is sourced from PubChem (CID 940737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).