2-hept-4-enoxy-1-iodo-4-(trifluoromethyl)benzene

C14H16F3IO — CID 76747631

IUPAC2-hept-4-enoxy-1-iodo-4-(trifluoromethyl)benzene
SMILESCCC=CCCCOc1cc(C(F)(F)F)ccc1I
InChIInChI=1S/C14H16F3IO/c1-2-3-4-5-6-9-19-13-10-11(14(15,16)17)7-8-12(13)18/h3-4,7-8,10H,2,5-6,9H2,1H3
InChIKeyVEDKTLLNCYDDCD-UHFFFAOYSA-N
MW384.18 g/mol
LogP5.44
Rot. Bonds6

About 2-hept-4-enoxy-1-iodo-4-(trifluoromethyl)benzene

2-hept-4-enoxy-1-iodo-4-(trifluoromethyl)benzene (PubChem CID 76747631) has the molecular formula C14H16F3IO and a molecular weight of 384.18 g/mol. Its IUPAC name is 2-hept-4-enoxy-1-iodo-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-hept-4-enoxy-1-iodo-4-(trifluoromethyl)benzene
PubChem CID76747631
Molecular FormulaC14H16F3IO
Molecular Weight384.18 g/mol
Exact Mass384.02
IUPAC Name2-hept-4-enoxy-1-iodo-4-(trifluoromethyl)benzene
SMILESCCC=CCCCOc1cc(C(F)(F)F)ccc1I
InChIInChI=1S/C14H16F3IO/c1-2-3-4-5-6-9-19-13-10-11(14(15,16)17)7-8-12(13)18/h3-4,7-8,10H,2,5-6,9H2,1H3
InChIKeyVEDKTLLNCYDDCD-UHFFFAOYSA-N
XLogP5.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.18
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-hept-4-enoxy-1-iodo-4-(trifluoromethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hept-4-enoxy-1-iodo-4-(trifluoromethyl)benzene?
The IUPAC name of 2-hept-4-enoxy-1-iodo-4-(trifluoromethyl)benzene (CID 76747631) is 2-hept-4-enoxy-1-iodo-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-hept-4-enoxy-1-iodo-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-hept-4-enoxy-1-iodo-4-(trifluoromethyl)benzene is CCC=CCCCOc1cc(C(F)(F)F)ccc1I.
What is the InChIKey of 2-hept-4-enoxy-1-iodo-4-(trifluoromethyl)benzene?
The InChIKey is VEDKTLLNCYDDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3IO/c1-2-3-4-5-6-9-19-13-10-11(14(15,16)17)7-8-12(13)18/h3-4,7-8,10H,2,5-6,9H2,1H3.
What are the key properties of 2-hept-4-enoxy-1-iodo-4-(trifluoromethyl)benzene?
2-hept-4-enoxy-1-iodo-4-(trifluoromethyl)benzene has a molecular weight of 384.18 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hept-4-enoxy-1-iodo-4-(trifluoromethyl)benzene is sourced from PubChem (CID 76747631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).