3-fluoro-4-(2-methylbutoxy)benzonitrile

C12H14FNO — CID 103792131

IUPAC3-fluoro-4-(2-methylbutoxy)benzonitrile
SMILESCCC(C)COc1ccc(C#N)cc1F
InChIInChI=1S/C12H14FNO/c1-3-9(2)8-15-12-5-4-10(7-14)6-11(12)13/h4-6,9H,3,8H2,1-2H3
InChIKeyYRKZFASAKOBIRH-UHFFFAOYSA-N
MW207.25 g/mol
LogP3.12
Rot. Bonds4

About 3-fluoro-4-(2-methylbutoxy)benzonitrile

3-fluoro-4-(2-methylbutoxy)benzonitrile (PubChem CID 103792131) has the molecular formula C12H14FNO and a molecular weight of 207.25 g/mol. Its IUPAC name is 3-fluoro-4-(2-methylbutoxy)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(2-methylbutoxy)benzonitrile
PubChem CID103792131
Molecular FormulaC12H14FNO
Molecular Weight207.25 g/mol
Exact Mass207.11
IUPAC Name3-fluoro-4-(2-methylbutoxy)benzonitrile
SMILESCCC(C)COc1ccc(C#N)cc1F
InChIInChI=1S/C12H14FNO/c1-3-9(2)8-15-12-5-4-10(7-14)6-11(12)13/h4-6,9H,3,8H2,1-2H3
InChIKeyYRKZFASAKOBIRH-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-bromo-2-methylpropoxy)-3-fluorobenzonitrile
CID 107670360
3-fluoro-4-(2-hydroxy-3-propan-2-yloxypropoxy)benzonitrile
CID 103849787
4-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-3-fluorobenzonitrile
CID 91646282
4-(2-bromo-3,3,3-trifluoropropoxy)-3-fluorobenzonitrile
CID 107670354
3-fluoro-4-(2-methylprop-2-enoxy)benzonitrile
CID 103793496
3-fluoro-4-nonoxybenzonitrile
CID 107670423
3-fluoro-4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethoxy]benzonitrile
CID 109416164
3-fluoro-4-[3-(propan-2-ylamino)propoxy]benzonitrile
CID 62348292
4-[2-(4-cyanophenoxy)ethoxy]-3-fluorobenzonitrile
CID 103792210
3-fluoro-4-(2,2,2-trifluoroethoxy)benzonitrile
CID 14774191
4-[3-(ethylamino)propoxy]-3-fluorobenzonitrile
CID 107667022
4-[2-(4-aminophenyl)-2-hydroxyethoxy]-3-fluorobenzonitrile
CID 107670256

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-methylbutoxy)benzonitrile?
The IUPAC name of 3-fluoro-4-(2-methylbutoxy)benzonitrile (CID 103792131) is 3-fluoro-4-(2-methylbutoxy)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(2-methylbutoxy)benzonitrile?
The canonical SMILES for 3-fluoro-4-(2-methylbutoxy)benzonitrile is CCC(C)COc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-(2-methylbutoxy)benzonitrile?
The InChIKey is YRKZFASAKOBIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO/c1-3-9(2)8-15-12-5-4-10(7-14)6-11(12)13/h4-6,9H,3,8H2,1-2H3.
What are the key properties of 3-fluoro-4-(2-methylbutoxy)benzonitrile?
3-fluoro-4-(2-methylbutoxy)benzonitrile has a molecular weight of 207.25 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-methylbutoxy)benzonitrile is sourced from PubChem (CID 103792131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).