(E)-2-iodo-3-(trifluoromethyl)hept-2-enenitrile

C8H9F3IN — CID 102446338

IUPAC(E)-2-iodo-3-(trifluoromethyl)hept-2-enenitrile
SMILESCCCC/C(=C(\I)C#N)C(F)(F)F
InChIInChI=1S/C8H9F3IN/c1-2-3-4-6(7(12)5-13)8(9,10)11/h2-4H2,1H3/b7-6+
InChIKeyYLOSWHMAMLOUGQ-VOTSOKGWSA-N
MW303.06 g/mol
LogP3.95
Rot. Bonds3

About (E)-2-iodo-3-(trifluoromethyl)hept-2-enenitrile

(E)-2-iodo-3-(trifluoromethyl)hept-2-enenitrile (PubChem CID 102446338) has the molecular formula C8H9F3IN and a molecular weight of 303.06 g/mol. Its IUPAC name is (E)-2-iodo-3-(trifluoromethyl)hept-2-enenitrile.

Molecular Properties

Compound Name(E)-2-iodo-3-(trifluoromethyl)hept-2-enenitrile
PubChem CID102446338
Molecular FormulaC8H9F3IN
Molecular Weight303.06 g/mol
Exact Mass302.97
IUPAC Name(E)-2-iodo-3-(trifluoromethyl)hept-2-enenitrile
SMILESCCCC/C(=C(\I)C#N)C(F)(F)F
InChIInChI=1S/C8H9F3IN/c1-2-3-4-6(7(12)5-13)8(9,10)11/h2-4H2,1H3/b7-6+
InChIKeyYLOSWHMAMLOUGQ-VOTSOKGWSA-N
XLogP3.95
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.06
LogP ≤ 53.95
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-iodo-3-(trifluoromethyl)hept-2-enenitrile?
The IUPAC name of (E)-2-iodo-3-(trifluoromethyl)hept-2-enenitrile (CID 102446338) is (E)-2-iodo-3-(trifluoromethyl)hept-2-enenitrile.
What is the SMILES notation for (E)-2-iodo-3-(trifluoromethyl)hept-2-enenitrile?
The canonical SMILES for (E)-2-iodo-3-(trifluoromethyl)hept-2-enenitrile is CCCC/C(=C(\I)C#N)C(F)(F)F.
What is the InChIKey of (E)-2-iodo-3-(trifluoromethyl)hept-2-enenitrile?
The InChIKey is YLOSWHMAMLOUGQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H9F3IN/c1-2-3-4-6(7(12)5-13)8(9,10)11/h2-4H2,1H3/b7-6+.
What are the key properties of (E)-2-iodo-3-(trifluoromethyl)hept-2-enenitrile?
(E)-2-iodo-3-(trifluoromethyl)hept-2-enenitrile has a molecular weight of 303.06 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-iodo-3-(trifluoromethyl)hept-2-enenitrile is sourced from PubChem (CID 102446338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).