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

C13H16FNO — CID 29001682

IUPAC4-fluoro-3-(2-methylbutan-2-yloxymethyl)benzonitrile
SMILESCCC(C)(C)OCc1cc(C#N)ccc1F
InChIInChI=1S/C13H16FNO/c1-4-13(2,3)16-9-11-7-10(8-15)5-6-12(11)14/h5-7H,4,9H2,1-3H3
InChIKeyAZTYBGRZZACPQE-UHFFFAOYSA-N
MW221.28 g/mol
LogP3.40
Rot. Bonds4

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

4-fluoro-3-(2-methylbutan-2-yloxymethyl)benzonitrile (PubChem CID 29001682) has the molecular formula C13H16FNO and a molecular weight of 221.28 g/mol. Its IUPAC name is 4-fluoro-3-(2-methylbutan-2-yloxymethyl)benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-(2-methylbutan-2-yloxymethyl)benzonitrile
PubChem CID29001682
Molecular FormulaC13H16FNO
Molecular Weight221.28 g/mol
Exact Mass221.12
IUPAC Name4-fluoro-3-(2-methylbutan-2-yloxymethyl)benzonitrile
SMILESCCC(C)(C)OCc1cc(C#N)ccc1F
InChIInChI=1S/C13H16FNO/c1-4-13(2,3)16-9-11-7-10(8-15)5-6-12(11)14/h5-7H,4,9H2,1-3H3
InChIKeyAZTYBGRZZACPQE-UHFFFAOYSA-N
XLogP3.40
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(2-methylbutan-2-yloxymethyl)benzonitrile?
The IUPAC name of 4-fluoro-3-(2-methylbutan-2-yloxymethyl)benzonitrile (CID 29001682) is 4-fluoro-3-(2-methylbutan-2-yloxymethyl)benzonitrile.
What is the SMILES notation for 4-fluoro-3-(2-methylbutan-2-yloxymethyl)benzonitrile?
The canonical SMILES for 4-fluoro-3-(2-methylbutan-2-yloxymethyl)benzonitrile is CCC(C)(C)OCc1cc(C#N)ccc1F.
What is the InChIKey of 4-fluoro-3-(2-methylbutan-2-yloxymethyl)benzonitrile?
The InChIKey is AZTYBGRZZACPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-4-13(2,3)16-9-11-7-10(8-15)5-6-12(11)14/h5-7H,4,9H2,1-3H3.
What are the key properties of 4-fluoro-3-(2-methylbutan-2-yloxymethyl)benzonitrile?
4-fluoro-3-(2-methylbutan-2-yloxymethyl)benzonitrile has a molecular weight of 221.28 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(2-methylbutan-2-yloxymethyl)benzonitrile is sourced from PubChem (CID 29001682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).