3-fluoro-4-(propan-2-yloxymethyl)benzonitrile

C11H12FNO — CID 24696475

IUPAC3-fluoro-4-(propan-2-yloxymethyl)benzonitrile
SMILESCC(C)OCc1ccc(C#N)cc1F
InChIInChI=1S/C11H12FNO/c1-8(2)14-7-10-4-3-9(6-13)5-11(10)12/h3-5,8H,7H2,1-2H3
InChIKeyFFNFPWMWBVMOIE-UHFFFAOYSA-N
MW193.22 g/mol
LogP2.62
Rot. Bonds3

About 3-fluoro-4-(propan-2-yloxymethyl)benzonitrile

3-fluoro-4-(propan-2-yloxymethyl)benzonitrile (PubChem CID 24696475) has the molecular formula C11H12FNO and a molecular weight of 193.22 g/mol. Its IUPAC name is 3-fluoro-4-(propan-2-yloxymethyl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(propan-2-yloxymethyl)benzonitrile
PubChem CID24696475
Molecular FormulaC11H12FNO
Molecular Weight193.22 g/mol
Exact Mass193.09
IUPAC Name3-fluoro-4-(propan-2-yloxymethyl)benzonitrile
SMILESCC(C)OCc1ccc(C#N)cc1F
InChIInChI=1S/C11H12FNO/c1-8(2)14-7-10-4-3-9(6-13)5-11(10)12/h3-5,8H,7H2,1-2H3
InChIKeyFFNFPWMWBVMOIE-UHFFFAOYSA-N
XLogP2.62
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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4-[(2-butan-2-ylphenoxy)methyl]-3-fluorobenzonitrile
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4-fluoro-3-(1-phenylethoxymethyl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(propan-2-yloxymethyl)benzonitrile?
The IUPAC name of 3-fluoro-4-(propan-2-yloxymethyl)benzonitrile (CID 24696475) is 3-fluoro-4-(propan-2-yloxymethyl)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(propan-2-yloxymethyl)benzonitrile?
The canonical SMILES for 3-fluoro-4-(propan-2-yloxymethyl)benzonitrile is CC(C)OCc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-(propan-2-yloxymethyl)benzonitrile?
The InChIKey is FFNFPWMWBVMOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO/c1-8(2)14-7-10-4-3-9(6-13)5-11(10)12/h3-5,8H,7H2,1-2H3.
What are the key properties of 3-fluoro-4-(propan-2-yloxymethyl)benzonitrile?
3-fluoro-4-(propan-2-yloxymethyl)benzonitrile has a molecular weight of 193.22 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(propan-2-yloxymethyl)benzonitrile is sourced from PubChem (CID 24696475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).