2-fluoro-3-(pentan-2-yloxymethyl)benzonitrile

C13H16FNO — CID 107115256

IUPAC2-fluoro-3-(pentan-2-yloxymethyl)benzonitrile
SMILESCCCC(C)OCc1cccc(C#N)c1F
InChIInChI=1S/C13H16FNO/c1-3-5-10(2)16-9-12-7-4-6-11(8-15)13(12)14/h4,6-7,10H,3,5,9H2,1-2H3
InChIKeyXVCOPRQKDHXZRQ-UHFFFAOYSA-N
MW221.28 g/mol
LogP3.40
Rot. Bonds5

About 2-fluoro-3-(pentan-2-yloxymethyl)benzonitrile

2-fluoro-3-(pentan-2-yloxymethyl)benzonitrile (PubChem CID 107115256) has the molecular formula C13H16FNO and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-fluoro-3-(pentan-2-yloxymethyl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-(pentan-2-yloxymethyl)benzonitrile
PubChem CID107115256
Molecular FormulaC13H16FNO
Molecular Weight221.28 g/mol
Exact Mass221.12
IUPAC Name2-fluoro-3-(pentan-2-yloxymethyl)benzonitrile
SMILESCCCC(C)OCc1cccc(C#N)c1F
InChIInChI=1S/C13H16FNO/c1-3-5-10(2)16-9-12-7-4-6-11(8-15)13(12)14/h4,6-7,10H,3,5,9H2,1-2H3
InChIKeyXVCOPRQKDHXZRQ-UHFFFAOYSA-N
XLogP3.40
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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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Related Compounds

3-(ethoxymethyl)-2-fluorobenzonitrile
CID 107115085
2-fluoro-3-[2-(2-methylpropoxy)ethoxymethyl]benzonitrile
CID 107115263
2-fluoro-3-(pentan-2-yloxymethyl)benzenecarboximidamide
CID 107118250
3-[(2,6-dichlorophenoxy)methyl]-2-fluorobenzonitrile
CID 107115182
3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile
CID 107114258
3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile
CID 107114325
3-[2-(ethylamino)ethoxymethyl]-2-fluorobenzonitrile
CID 107118720
3-[[4-[(1S)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile
CID 107114269
2-fluoro-3-[(2-methylpropoxyamino)methyl]benzonitrile
CID 107114750
2-fluoro-3-(2-trimethylsilylethoxymethyl)benzonitrile
CID 151134961
2-fluoro-3-[(3-methoxyphenoxy)methyl]benzonitrile
CID 107115097
3-[[ethyl(2-methylpropyl)amino]methyl]-2-fluorobenzonitrile
CID 103912046

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(pentan-2-yloxymethyl)benzonitrile?
The IUPAC name of 2-fluoro-3-(pentan-2-yloxymethyl)benzonitrile (CID 107115256) is 2-fluoro-3-(pentan-2-yloxymethyl)benzonitrile.
What is the SMILES notation for 2-fluoro-3-(pentan-2-yloxymethyl)benzonitrile?
The canonical SMILES for 2-fluoro-3-(pentan-2-yloxymethyl)benzonitrile is CCCC(C)OCc1cccc(C#N)c1F.
What is the InChIKey of 2-fluoro-3-(pentan-2-yloxymethyl)benzonitrile?
The InChIKey is XVCOPRQKDHXZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-3-5-10(2)16-9-12-7-4-6-11(8-15)13(12)14/h4,6-7,10H,3,5,9H2,1-2H3.
What are the key properties of 2-fluoro-3-(pentan-2-yloxymethyl)benzonitrile?
2-fluoro-3-(pentan-2-yloxymethyl)benzonitrile has a molecular weight of 221.28 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(pentan-2-yloxymethyl)benzonitrile is sourced from PubChem (CID 107115256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).