2-chloro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzonitrile

C11H3ClF9N — CID 21463671

IUPAC2-chloro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H3ClF9N/c12-7-2-1-6(3-5(7)4-22)8(13,14)9(15,16)10(17,18)11(19,20)21/h1-3H
InChIKeyZAGSTOJPCHUANY-UHFFFAOYSA-N
MW355.59 g/mol
LogP5.14
Rot. Bonds3

About 2-chloro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzonitrile

2-chloro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzonitrile (PubChem CID 21463671) has the molecular formula C11H3ClF9N and a molecular weight of 355.59 g/mol. Its IUPAC name is 2-chloro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzonitrile.

Molecular Properties

Compound Name2-chloro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzonitrile
PubChem CID21463671
Molecular FormulaC11H3ClF9N
Molecular Weight355.59 g/mol
Exact Mass354.98
IUPAC Name2-chloro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H3ClF9N/c12-7-2-1-6(3-5(7)4-22)8(13,14)9(15,16)10(17,18)11(19,20)21/h1-3H
InChIKeyZAGSTOJPCHUANY-UHFFFAOYSA-N
XLogP5.14
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.59
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzonitrile?
The IUPAC name of 2-chloro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzonitrile (CID 21463671) is 2-chloro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzonitrile.
What is the SMILES notation for 2-chloro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzonitrile?
The canonical SMILES for 2-chloro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzonitrile is N#Cc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzonitrile?
The InChIKey is ZAGSTOJPCHUANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H3ClF9N/c12-7-2-1-6(3-5(7)4-22)8(13,14)9(15,16)10(17,18)11(19,20)21/h1-3H.
What are the key properties of 2-chloro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzonitrile?
2-chloro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzonitrile has a molecular weight of 355.59 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzonitrile is sourced from PubChem (CID 21463671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).