3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)propyl]benzonitrile

C19H16FNO — CID 175566502

IUPAC3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)propyl]benzonitrile
SMILESCCC(c1cccc(C#N)c1)c1oc2ccc(F)cc2c1C
InChIInChI=1S/C19H16FNO/c1-3-16(14-6-4-5-13(9-14)11-21)19-12(2)17-10-15(20)7-8-18(17)22-19/h4-10,16H,3H2,1-2H3
InChIKeyNBXCHBFGLAZQQP-UHFFFAOYSA-N
MW293.34 g/mol
LogP5.29
Rot. Bonds3

About 3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)propyl]benzonitrile

3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)propyl]benzonitrile (PubChem CID 175566502) has the molecular formula C19H16FNO and a molecular weight of 293.34 g/mol. Its IUPAC name is 3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)propyl]benzonitrile.

Molecular Properties

Compound Name3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)propyl]benzonitrile
PubChem CID175566502
Molecular FormulaC19H16FNO
Molecular Weight293.34 g/mol
Exact Mass293.12
IUPAC Name3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)propyl]benzonitrile
SMILESCCC(c1cccc(C#N)c1)c1oc2ccc(F)cc2c1C
InChIInChI=1S/C19H16FNO/c1-3-16(14-6-4-5-13(9-14)11-21)19-12(2)17-10-15(20)7-8-18(17)22-19/h4-10,16H,3H2,1-2H3
InChIKeyNBXCHBFGLAZQQP-UHFFFAOYSA-N
XLogP5.29
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.34
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[amino-(3,5-dimethyl-1-benzofuran-2-yl)methyl]benzonitrile
CID 63990555
8-fluorodibenzofuran-2-carbonitrile
CID 153329356
2-(1-chloro-2-methylpropyl)-5-fluoro-3-methyl-1-benzofuran
CID 66778604
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-4-methylpent-4-en-1-ol
CID 105127366
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-(2-methylphenyl)ethanol
CID 105078061
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)butylhydrazine
CID 105282165
[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-methylpentyl]hydrazine
CID 105298446
2-(3-chlorophenyl)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethanol
CID 105076751
5-fluoro-3-methyl-2-(2,2,2-trifluoro-1-isothiocyanatoethyl)-1-benzofuran
CID 167466483
3-[(1R)-1-hydroxypropyl]benzonitrile
CID 71419733
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-thiophen-2-ylethanamine
CID 105134166
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-propoxyethanol
CID 105111899

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)propyl]benzonitrile?
The IUPAC name of 3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)propyl]benzonitrile (CID 175566502) is 3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)propyl]benzonitrile.
What is the SMILES notation for 3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)propyl]benzonitrile?
The canonical SMILES for 3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)propyl]benzonitrile is CCC(c1cccc(C#N)c1)c1oc2ccc(F)cc2c1C.
What is the InChIKey of 3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)propyl]benzonitrile?
The InChIKey is NBXCHBFGLAZQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO/c1-3-16(14-6-4-5-13(9-14)11-21)19-12(2)17-10-15(20)7-8-18(17)22-19/h4-10,16H,3H2,1-2H3.
What are the key properties of 3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)propyl]benzonitrile?
3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)propyl]benzonitrile has a molecular weight of 293.34 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)propyl]benzonitrile is sourced from PubChem (CID 175566502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).