2-(3-fluoro-3-methylbutoxy)benzonitrile

C12H14FNO — CID 84675148

IUPAC2-(3-fluoro-3-methylbutoxy)benzonitrile
SMILESCC(C)(F)CCOc1ccccc1C#N
InChIInChI=1S/C12H14FNO/c1-12(2,13)7-8-15-11-6-4-3-5-10(11)9-14/h3-6H,7-8H2,1-2H3
InChIKeyXZQTWIJPAHBFJR-UHFFFAOYSA-N
MW207.25 g/mol
LogP3.08
Rot. Bonds4

About 2-(3-fluoro-3-methylbutoxy)benzonitrile

2-(3-fluoro-3-methylbutoxy)benzonitrile (PubChem CID 84675148) has the molecular formula C12H14FNO and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-(3-fluoro-3-methylbutoxy)benzonitrile.

Molecular Properties

Compound Name2-(3-fluoro-3-methylbutoxy)benzonitrile
PubChem CID84675148
Molecular FormulaC12H14FNO
Molecular Weight207.25 g/mol
Exact Mass207.11
IUPAC Name2-(3-fluoro-3-methylbutoxy)benzonitrile
SMILESCC(C)(F)CCOc1ccccc1C#N
InChIInChI=1S/C12H14FNO/c1-12(2,13)7-8-15-11-6-4-3-5-10(11)9-14/h3-6H,7-8H2,1-2H3
InChIKeyXZQTWIJPAHBFJR-UHFFFAOYSA-N
XLogP3.08
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,3-difluorobutoxy)benzonitrile
CID 84678204
2-[2-(2-methoxyphenoxy)ethoxy]benzonitrile
CID 20987769
2-(3-chloropropoxy)benzonitrile
CID 14407183
2-[2-(dimethylamino)-2-methylpropoxy]benzonitrile
CID 79680313
2-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]benzonitrile
CID 20994468
2-(5-chloropentoxy)benzonitrile
CID 43348424
2-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685251
2-(methoxymethoxy)benzonitrile
CID 10352018
2-[3-[(2-hydroxy-2-methylpropyl)-methylamino]propoxy]benzonitrile
CID 79381147
2-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289686
2-(2-bromo-3,3,3-trifluoropropoxy)benzonitrile
CID 64758929
2-[2-[ethyl(methyl)amino]ethoxy]benzonitrile
CID 43288930

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-3-methylbutoxy)benzonitrile?
The IUPAC name of 2-(3-fluoro-3-methylbutoxy)benzonitrile (CID 84675148) is 2-(3-fluoro-3-methylbutoxy)benzonitrile.
What is the SMILES notation for 2-(3-fluoro-3-methylbutoxy)benzonitrile?
The canonical SMILES for 2-(3-fluoro-3-methylbutoxy)benzonitrile is CC(C)(F)CCOc1ccccc1C#N.
What is the InChIKey of 2-(3-fluoro-3-methylbutoxy)benzonitrile?
The InChIKey is XZQTWIJPAHBFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO/c1-12(2,13)7-8-15-11-6-4-3-5-10(11)9-14/h3-6H,7-8H2,1-2H3.
What are the key properties of 2-(3-fluoro-3-methylbutoxy)benzonitrile?
2-(3-fluoro-3-methylbutoxy)benzonitrile has a molecular weight of 207.25 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-3-methylbutoxy)benzonitrile is sourced from PubChem (CID 84675148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).