(Z)-2-iodo-4-methyl-3-(1,1,2,2,2-pentafluoroethyl)hex-2-enenitrile

C9H9F5IN — CID 102446345

IUPAC(Z)-2-iodo-4-methyl-3-(1,1,2,2,2-pentafluoroethyl)hex-2-enenitrile
SMILESCCC(C)/C(=C(/I)C#N)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F5IN/c1-3-5(2)7(6(15)4-16)8(10,11)9(12,13)14/h5H,3H2,1-2H3/b7-6-
InChIKeyAMPUEVFHTIIGDY-SREVYHEPSA-N
MW353.07 g/mol
LogP4.44
Rot. Bonds3

About (Z)-2-iodo-4-methyl-3-(1,1,2,2,2-pentafluoroethyl)hex-2-enenitrile

(Z)-2-iodo-4-methyl-3-(1,1,2,2,2-pentafluoroethyl)hex-2-enenitrile (PubChem CID 102446345) has the molecular formula C9H9F5IN and a molecular weight of 353.07 g/mol. Its IUPAC name is (Z)-2-iodo-4-methyl-3-(1,1,2,2,2-pentafluoroethyl)hex-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-iodo-4-methyl-3-(1,1,2,2,2-pentafluoroethyl)hex-2-enenitrile
PubChem CID102446345
Molecular FormulaC9H9F5IN
Molecular Weight353.07 g/mol
Exact Mass352.97
IUPAC Name(Z)-2-iodo-4-methyl-3-(1,1,2,2,2-pentafluoroethyl)hex-2-enenitrile
SMILESCCC(C)/C(=C(/I)C#N)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F5IN/c1-3-5(2)7(6(15)4-16)8(10,11)9(12,13)14/h5H,3H2,1-2H3/b7-6-
InChIKeyAMPUEVFHTIIGDY-SREVYHEPSA-N
XLogP4.44
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.07
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-iodo-4-methyl-3-(1,1,2,2,2-pentafluoroethyl)hex-2-enenitrile?
The IUPAC name of (Z)-2-iodo-4-methyl-3-(1,1,2,2,2-pentafluoroethyl)hex-2-enenitrile (CID 102446345) is (Z)-2-iodo-4-methyl-3-(1,1,2,2,2-pentafluoroethyl)hex-2-enenitrile.
What is the SMILES notation for (Z)-2-iodo-4-methyl-3-(1,1,2,2,2-pentafluoroethyl)hex-2-enenitrile?
The canonical SMILES for (Z)-2-iodo-4-methyl-3-(1,1,2,2,2-pentafluoroethyl)hex-2-enenitrile is CCC(C)/C(=C(/I)C#N)C(F)(F)C(F)(F)F.
What is the InChIKey of (Z)-2-iodo-4-methyl-3-(1,1,2,2,2-pentafluoroethyl)hex-2-enenitrile?
The InChIKey is AMPUEVFHTIIGDY-SREVYHEPSA-N. The full InChI is InChI=1S/C9H9F5IN/c1-3-5(2)7(6(15)4-16)8(10,11)9(12,13)14/h5H,3H2,1-2H3/b7-6-.
What are the key properties of (Z)-2-iodo-4-methyl-3-(1,1,2,2,2-pentafluoroethyl)hex-2-enenitrile?
(Z)-2-iodo-4-methyl-3-(1,1,2,2,2-pentafluoroethyl)hex-2-enenitrile has a molecular weight of 353.07 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-iodo-4-methyl-3-(1,1,2,2,2-pentafluoroethyl)hex-2-enenitrile is sourced from PubChem (CID 102446345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).