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

C9H9F5IN — CID 102446344

IUPAC(E)-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-VOTSOKGWSA-N
MW353.07 g/mol
LogP4.44
Rot. Bonds3

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

(E)-2-iodo-4-methyl-3-(1,1,2,2,2-pentafluoroethyl)hex-2-enenitrile (PubChem CID 102446344) has the molecular formula C9H9F5IN and a molecular weight of 353.07 g/mol. Its IUPAC name is (E)-2-iodo-4-methyl-3-(1,1,2,2,2-pentafluoroethyl)hex-2-enenitrile.

Molecular Properties

Compound Name(E)-2-iodo-4-methyl-3-(1,1,2,2,2-pentafluoroethyl)hex-2-enenitrile
PubChem CID102446344
Molecular FormulaC9H9F5IN
Molecular Weight353.07 g/mol
Exact Mass352.97
IUPAC Name(E)-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-VOTSOKGWSA-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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Related Compounds

(E)-3-butan-2-yl-4,4,5,5,6,6,6-heptafluoro-2-iodohex-2-enenitrile
CID 92015593
(E)-2-iodo-3-(trifluoromethyl)hept-2-enenitrile
CID 102446338
(Z)-2-iodo-3-(trifluoromethyl)hept-2-enenitrile
CID 102446339
(E)-2-iodo-4-methyl-3-(trifluoromethyl)hex-2-enenitrile
CID 102446340
(Z)-2-iodo-4-methyl-3-(trifluoromethyl)hex-2-enenitrile
CID 102446341
(E)-2-iodo-3-(1,1,2,2,2-pentafluoroethyl)hept-2-enenitrile
CID 102446342
(Z)-2-iodo-3-(1,1,2,2,2-pentafluoroethyl)hept-2-enenitrile
CID 102446343
(Z)-2-iodo-4-methyl-3-(1,1,2,2,2-pentafluoroethyl)hex-2-enenitrile
CID 102446345
(E)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-2-iodohept-2-enenitrile
CID 102446348
(Z)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-2-iodohept-2-enenitrile
CID 102446349
(Z)-3-butan-2-yl-4,4,5,5,6,6,6-heptafluoro-2-iodohex-2-enenitrile
CID 102446350

Frequently Asked Questions

What is the IUPAC name of (E)-2-iodo-4-methyl-3-(1,1,2,2,2-pentafluoroethyl)hex-2-enenitrile?
The IUPAC name of (E)-2-iodo-4-methyl-3-(1,1,2,2,2-pentafluoroethyl)hex-2-enenitrile (CID 102446344) is (E)-2-iodo-4-methyl-3-(1,1,2,2,2-pentafluoroethyl)hex-2-enenitrile.
What is the SMILES notation for (E)-2-iodo-4-methyl-3-(1,1,2,2,2-pentafluoroethyl)hex-2-enenitrile?
The canonical SMILES for (E)-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 (E)-2-iodo-4-methyl-3-(1,1,2,2,2-pentafluoroethyl)hex-2-enenitrile?
The InChIKey is AMPUEVFHTIIGDY-VOTSOKGWSA-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 (E)-2-iodo-4-methyl-3-(1,1,2,2,2-pentafluoroethyl)hex-2-enenitrile?
(E)-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 (E)-2-iodo-4-methyl-3-(1,1,2,2,2-pentafluoroethyl)hex-2-enenitrile is sourced from PubChem (CID 102446344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).