(E)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-2-iodohept-2-enenitrile

C10H9F7IN — CID 102446348

IUPAC(E)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-2-iodohept-2-enenitrile
SMILESCCCC/C(=C(\I)C#N)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9F7IN/c1-2-3-4-6(7(18)5-19)8(11,12)9(13,14)10(15,16)17/h2-4H2,1H3/b7-6+
InChIKeyZHHWURMIEIBJJJ-VOTSOKGWSA-N
MW403.08 g/mol
LogP5.22
Rot. Bonds5

About (E)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-2-iodohept-2-enenitrile

(E)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-2-iodohept-2-enenitrile (PubChem CID 102446348) has the molecular formula C10H9F7IN and a molecular weight of 403.08 g/mol. Its IUPAC name is (E)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-2-iodohept-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-2-iodohept-2-enenitrile
PubChem CID102446348
Molecular FormulaC10H9F7IN
Molecular Weight403.08 g/mol
Exact Mass402.97
IUPAC Name(E)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-2-iodohept-2-enenitrile
SMILESCCCC/C(=C(\I)C#N)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9F7IN/c1-2-3-4-6(7(18)5-19)8(11,12)9(13,14)10(15,16)17/h2-4H2,1H3/b7-6+
InChIKeyZHHWURMIEIBJJJ-VOTSOKGWSA-N
XLogP5.22
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.08
LogP ≤ 55.22
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 (E)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-2-iodohept-2-enenitrile?
The IUPAC name of (E)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-2-iodohept-2-enenitrile (CID 102446348) is (E)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-2-iodohept-2-enenitrile.
What is the SMILES notation for (E)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-2-iodohept-2-enenitrile?
The canonical SMILES for (E)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-2-iodohept-2-enenitrile is CCCC/C(=C(\I)C#N)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-2-iodohept-2-enenitrile?
The InChIKey is ZHHWURMIEIBJJJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H9F7IN/c1-2-3-4-6(7(18)5-19)8(11,12)9(13,14)10(15,16)17/h2-4H2,1H3/b7-6+.
What are the key properties of (E)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-2-iodohept-2-enenitrile?
(E)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-2-iodohept-2-enenitrile has a molecular weight of 403.08 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-2-iodohept-2-enenitrile is sourced from PubChem (CID 102446348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).