4-(2,2,3,3-tetrafluoropropoxy)benzene-1,2-dicarbonitrile

C11H6F4N2O — CID 4197247

IUPAC4-(2,2,3,3-tetrafluoropropoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(OCC(F)(F)C(F)F)cc1C#N
InChIInChI=1S/C11H6F4N2O/c12-10(13)11(14,15)6-18-9-2-1-7(4-16)8(3-9)5-17/h1-3,10H,6H2
InChIKeyGRGLGCUTWCKKOQ-UHFFFAOYSA-N
MW258.17 g/mol
LogP2.71
Rot. Bonds4

About 4-(2,2,3,3-tetrafluoropropoxy)benzene-1,2-dicarbonitrile

4-(2,2,3,3-tetrafluoropropoxy)benzene-1,2-dicarbonitrile (PubChem CID 4197247) has the molecular formula C11H6F4N2O and a molecular weight of 258.17 g/mol. Its IUPAC name is 4-(2,2,3,3-tetrafluoropropoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(2,2,3,3-tetrafluoropropoxy)benzene-1,2-dicarbonitrile
PubChem CID4197247
Molecular FormulaC11H6F4N2O
Molecular Weight258.17 g/mol
Exact Mass258.04
IUPAC Name4-(2,2,3,3-tetrafluoropropoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(OCC(F)(F)C(F)F)cc1C#N
InChIInChI=1S/C11H6F4N2O/c12-10(13)11(14,15)6-18-9-2-1-7(4-16)8(3-9)5-17/h1-3,10H,6H2
InChIKeyGRGLGCUTWCKKOQ-UHFFFAOYSA-N
XLogP2.71
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.17
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2,3,3-tetrafluoropropoxy)pyridazine-4-carbonitrile
CID 80510710
4-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzene-1,2-dicarbonitrile
CID 102581377
1,4-bis(2,2,3,3-tetrafluoropropoxy)naphthalene-2,3-dicarbonitrile
CID 170305306
2-(2,2,3,3-tetrafluoropropoxy)anthracene-9,10-dione
CID 21180057
2-(2,2,3,3-tetrafluoropropoxy)pyridine-4-carbonitrile
CID 29004773
6-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carbonitrile
CID 64594578
6-(2,2,3,3-tetrafluoropropoxy)naphthalene-2-carbaldehyde
CID 10779540
4-(2,2,3,3-tetrafluoropropoxy)benzoyl chloride
CID 12644770
N-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)phenyl]formamide
CID 168652150
2-nitro-5-(2,2,2-trifluoroethoxy)benzonitrile
CID 115501376
1-(bromomethyl)-3-(2,2,3,3-tetrafluoropropoxy)benzene
CID 86068630
[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methanamine
CID 29004952

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,3,3-tetrafluoropropoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(2,2,3,3-tetrafluoropropoxy)benzene-1,2-dicarbonitrile (CID 4197247) is 4-(2,2,3,3-tetrafluoropropoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(2,2,3,3-tetrafluoropropoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(2,2,3,3-tetrafluoropropoxy)benzene-1,2-dicarbonitrile is N#Cc1ccc(OCC(F)(F)C(F)F)cc1C#N.
What is the InChIKey of 4-(2,2,3,3-tetrafluoropropoxy)benzene-1,2-dicarbonitrile?
The InChIKey is GRGLGCUTWCKKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F4N2O/c12-10(13)11(14,15)6-18-9-2-1-7(4-16)8(3-9)5-17/h1-3,10H,6H2.
What are the key properties of 4-(2,2,3,3-tetrafluoropropoxy)benzene-1,2-dicarbonitrile?
4-(2,2,3,3-tetrafluoropropoxy)benzene-1,2-dicarbonitrile has a molecular weight of 258.17 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,3-tetrafluoropropoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 4197247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).