4-fluoro-2-(2,2,3,3,3-pentafluoropropoxymethyl)benzonitrile

C11H7F6NO — CID 114014313

IUPAC4-fluoro-2-(2,2,3,3,3-pentafluoropropoxymethyl)benzonitrile
SMILESN#Cc1ccc(F)cc1COCC(F)(F)C(F)(F)F
InChIInChI=1S/C11H7F6NO/c12-9-2-1-7(4-18)8(3-9)5-19-6-10(13,14)11(15,16)17/h1-3H,5-6H2
InChIKeyDARFEBICTUQXCA-UHFFFAOYSA-N
MW283.17 g/mol
LogP3.41
Rot. Bonds4

About 4-fluoro-2-(2,2,3,3,3-pentafluoropropoxymethyl)benzonitrile

4-fluoro-2-(2,2,3,3,3-pentafluoropropoxymethyl)benzonitrile (PubChem CID 114014313) has the molecular formula C11H7F6NO and a molecular weight of 283.17 g/mol. Its IUPAC name is 4-fluoro-2-(2,2,3,3,3-pentafluoropropoxymethyl)benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-(2,2,3,3,3-pentafluoropropoxymethyl)benzonitrile
PubChem CID114014313
Molecular FormulaC11H7F6NO
Molecular Weight283.17 g/mol
Exact Mass283.04
IUPAC Name4-fluoro-2-(2,2,3,3,3-pentafluoropropoxymethyl)benzonitrile
SMILESN#Cc1ccc(F)cc1COCC(F)(F)C(F)(F)F
InChIInChI=1S/C11H7F6NO/c12-9-2-1-7(4-18)8(3-9)5-19-6-10(13,14)11(15,16)17/h1-3H,5-6H2
InChIKeyDARFEBICTUQXCA-UHFFFAOYSA-N
XLogP3.41
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-2-ethylbutoxy)methyl]-4-fluorobenzonitrile
CID 114014527
2-(2-cyclopropylethoxymethyl)-4-fluorobenzonitrile
CID 106201262
2-[2-(ethylamino)ethoxymethyl]-4-fluorobenzonitrile
CID 107906413
4-fluoro-2-(propan-2-yloxymethyl)benzonitrile
CID 107903297
2-[(2,4-difluorophenoxy)methyl]-4-fluorobenzonitrile
CID 103760279
2-[(4-chlorophenoxy)methyl]-4-fluorobenzonitrile
CID 103759928
2-(bromomethyl)-4-fluorobenzonitrile;ethane
CID 144867775
2-[(2,6-dimethylphenoxy)methyl]-4-fluorobenzonitrile
CID 107903218
2-[(dimethylamino)methyl]-4-fluorobenzonitrile
CID 59429384
2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107906213
2-[(3-cyano-5-methoxyphenoxy)methyl]-4-fluorobenzonitrile
CID 103577959
4-fluoro-2-(morpholin-2-ylmethoxymethyl)benzonitrile
CID 107906460

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(2,2,3,3,3-pentafluoropropoxymethyl)benzonitrile?
The IUPAC name of 4-fluoro-2-(2,2,3,3,3-pentafluoropropoxymethyl)benzonitrile (CID 114014313) is 4-fluoro-2-(2,2,3,3,3-pentafluoropropoxymethyl)benzonitrile.
What is the SMILES notation for 4-fluoro-2-(2,2,3,3,3-pentafluoropropoxymethyl)benzonitrile?
The canonical SMILES for 4-fluoro-2-(2,2,3,3,3-pentafluoropropoxymethyl)benzonitrile is N#Cc1ccc(F)cc1COCC(F)(F)C(F)(F)F.
What is the InChIKey of 4-fluoro-2-(2,2,3,3,3-pentafluoropropoxymethyl)benzonitrile?
The InChIKey is DARFEBICTUQXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F6NO/c12-9-2-1-7(4-18)8(3-9)5-19-6-10(13,14)11(15,16)17/h1-3H,5-6H2.
What are the key properties of 4-fluoro-2-(2,2,3,3,3-pentafluoropropoxymethyl)benzonitrile?
4-fluoro-2-(2,2,3,3,3-pentafluoropropoxymethyl)benzonitrile has a molecular weight of 283.17 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(2,2,3,3,3-pentafluoropropoxymethyl)benzonitrile is sourced from PubChem (CID 114014313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).