(Z)-3-butan-2-yl-4,4,5,5,6,6,6-heptafluoro-2-iodohex-2-enenitrile

C10H9F7IN — CID 102446350

IUPAC(Z)-3-butan-2-yl-4,4,5,5,6,6,6-heptafluoro-2-iodohex-2-enenitrile
SMILESCCC(C)/C(=C(/I)C#N)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9F7IN/c1-3-5(2)7(6(18)4-19)8(11,12)9(13,14)10(15,16)17/h5H,3H2,1-2H3/b7-6-
InChIKeyVXQGQBHDEGTIIS-SREVYHEPSA-N
MW403.08 g/mol
LogP5.08
Rot. Bonds4

About (Z)-3-butan-2-yl-4,4,5,5,6,6,6-heptafluoro-2-iodohex-2-enenitrile

(Z)-3-butan-2-yl-4,4,5,5,6,6,6-heptafluoro-2-iodohex-2-enenitrile (PubChem CID 102446350) has the molecular formula C10H9F7IN and a molecular weight of 403.08 g/mol. Its IUPAC name is (Z)-3-butan-2-yl-4,4,5,5,6,6,6-heptafluoro-2-iodohex-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-butan-2-yl-4,4,5,5,6,6,6-heptafluoro-2-iodohex-2-enenitrile
PubChem CID102446350
Molecular FormulaC10H9F7IN
Molecular Weight403.08 g/mol
Exact Mass402.97
IUPAC Name(Z)-3-butan-2-yl-4,4,5,5,6,6,6-heptafluoro-2-iodohex-2-enenitrile
SMILESCCC(C)/C(=C(/I)C#N)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9F7IN/c1-3-5(2)7(6(18)4-19)8(11,12)9(13,14)10(15,16)17/h5H,3H2,1-2H3/b7-6-
InChIKeyVXQGQBHDEGTIIS-SREVYHEPSA-N
XLogP5.08
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.08
LogP ≤ 55.08
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)-3-butan-2-yl-4,4,5,5,6,6,6-heptafluoro-2-iodohex-2-enenitrile?
The IUPAC name of (Z)-3-butan-2-yl-4,4,5,5,6,6,6-heptafluoro-2-iodohex-2-enenitrile (CID 102446350) is (Z)-3-butan-2-yl-4,4,5,5,6,6,6-heptafluoro-2-iodohex-2-enenitrile.
What is the SMILES notation for (Z)-3-butan-2-yl-4,4,5,5,6,6,6-heptafluoro-2-iodohex-2-enenitrile?
The canonical SMILES for (Z)-3-butan-2-yl-4,4,5,5,6,6,6-heptafluoro-2-iodohex-2-enenitrile is CCC(C)/C(=C(/I)C#N)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (Z)-3-butan-2-yl-4,4,5,5,6,6,6-heptafluoro-2-iodohex-2-enenitrile?
The InChIKey is VXQGQBHDEGTIIS-SREVYHEPSA-N. The full InChI is InChI=1S/C10H9F7IN/c1-3-5(2)7(6(18)4-19)8(11,12)9(13,14)10(15,16)17/h5H,3H2,1-2H3/b7-6-.
What are the key properties of (Z)-3-butan-2-yl-4,4,5,5,6,6,6-heptafluoro-2-iodohex-2-enenitrile?
(Z)-3-butan-2-yl-4,4,5,5,6,6,6-heptafluoro-2-iodohex-2-enenitrile has a molecular weight of 403.08 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-butan-2-yl-4,4,5,5,6,6,6-heptafluoro-2-iodohex-2-enenitrile is sourced from PubChem (CID 102446350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).