2-fluoro-4-(4-methoxybutoxy)benzonitrile

C12H14FNO2 — CID 115777010

IUPAC2-fluoro-4-(4-methoxybutoxy)benzonitrile
SMILESCOCCCCOc1ccc(C#N)c(F)c1
InChIInChI=1S/C12H14FNO2/c1-15-6-2-3-7-16-11-5-4-10(9-14)12(13)8-11/h4-5,8H,2-3,6-7H2,1H3
InChIKeyAJDLREXKUBHCGV-UHFFFAOYSA-N
MW223.25 g/mol
LogP2.50
Rot. Bonds6

About 2-fluoro-4-(4-methoxybutoxy)benzonitrile

2-fluoro-4-(4-methoxybutoxy)benzonitrile (PubChem CID 115777010) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is 2-fluoro-4-(4-methoxybutoxy)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(4-methoxybutoxy)benzonitrile
PubChem CID115777010
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name2-fluoro-4-(4-methoxybutoxy)benzonitrile
SMILESCOCCCCOc1ccc(C#N)c(F)c1
InChIInChI=1S/C12H14FNO2/c1-15-6-2-3-7-16-11-5-4-10(9-14)12(13)8-11/h4-5,8H,2-3,6-7H2,1H3
InChIKeyAJDLREXKUBHCGV-UHFFFAOYSA-N
XLogP2.50
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-(3-hydroxypropoxy)benzonitrile
CID 78961235
2-fluoro-4-(4-phenylbutoxy)benzonitrile
CID 114335058
2-fluoro-4-(4-methoxybutoxy)-1-methylbenzene
CID 107171353
4-(3-methoxypropoxy)-2-(trifluoromethyl)benzonitrile
CID 54936581
2-fluoro-4-[2-(4-pentoxyphenyl)ethynyl]benzonitrile
CID 139767001
2-fluoro-4-(2-propylsulfonylethoxy)benzonitrile
CID 106735277
4-[4-(9-bromononoxy)phenyl]-2-fluorobenzonitrile
CID 118260666
2-fluoro-4-(4-methoxybutoxy)-1-nitrobenzene
CID 115777007
2-bromo-1-fluoro-4-(4-methoxybutoxy)benzene
CID 115903983
1-chloro-2-fluoro-4-(3-methoxypropoxy)benzene
CID 82727335
4-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzonitrile
CID 104561582
4-[(2-cyanophenyl)methoxy]-2-fluorobenzonitrile
CID 78952814

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-methoxybutoxy)benzonitrile?
The IUPAC name of 2-fluoro-4-(4-methoxybutoxy)benzonitrile (CID 115777010) is 2-fluoro-4-(4-methoxybutoxy)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(4-methoxybutoxy)benzonitrile?
The canonical SMILES for 2-fluoro-4-(4-methoxybutoxy)benzonitrile is COCCCCOc1ccc(C#N)c(F)c1.
What is the InChIKey of 2-fluoro-4-(4-methoxybutoxy)benzonitrile?
The InChIKey is AJDLREXKUBHCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2/c1-15-6-2-3-7-16-11-5-4-10(9-14)12(13)8-11/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 2-fluoro-4-(4-methoxybutoxy)benzonitrile?
2-fluoro-4-(4-methoxybutoxy)benzonitrile has a molecular weight of 223.25 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-methoxybutoxy)benzonitrile is sourced from PubChem (CID 115777010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).