(3E,6S)-6-iodo-2-propoxy-3-(trifluoromethyl)hepta-1,3-diene

C11H16F3IO — CID 163664475

IUPAC(3E,6S)-6-iodo-2-propoxy-3-(trifluoromethyl)hepta-1,3-diene
SMILESC=C(OCCC)/C(=C\C[C@H](C)I)C(F)(F)F
InChIInChI=1S/C11H16F3IO/c1-4-7-16-9(3)10(11(12,13)14)6-5-8(2)15/h6,8H,3-5,7H2,1-2H3/b10-6+/t8-/m0/s1
InChIKeyIXFLUBOTRSYHQW-QMEHYBMDSA-N
MW348.15 g/mol
LogP4.63
Rot. Bonds6

About (3E,6S)-6-iodo-2-propoxy-3-(trifluoromethyl)hepta-1,3-diene

(3E,6S)-6-iodo-2-propoxy-3-(trifluoromethyl)hepta-1,3-diene (PubChem CID 163664475) has the molecular formula C11H16F3IO and a molecular weight of 348.15 g/mol. Its IUPAC name is (3E,6S)-6-iodo-2-propoxy-3-(trifluoromethyl)hepta-1,3-diene.

Molecular Properties

Compound Name(3E,6S)-6-iodo-2-propoxy-3-(trifluoromethyl)hepta-1,3-diene
PubChem CID163664475
Molecular FormulaC11H16F3IO
Molecular Weight348.15 g/mol
Exact Mass348.02
IUPAC Name(3E,6S)-6-iodo-2-propoxy-3-(trifluoromethyl)hepta-1,3-diene
SMILESC=C(OCCC)/C(=C\C[C@H](C)I)C(F)(F)F
InChIInChI=1S/C11H16F3IO/c1-4-7-16-9(3)10(11(12,13)14)6-5-8(2)15/h6,8H,3-5,7H2,1-2H3/b10-6+/t8-/m0/s1
InChIKeyIXFLUBOTRSYHQW-QMEHYBMDSA-N
XLogP4.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.15
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E,6S)-6-iodo-2-propoxy-3-(trifluoromethyl)hepta-1,3-diene 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 (3E,6S)-6-iodo-2-propoxy-3-(trifluoromethyl)hepta-1,3-diene?
The IUPAC name of (3E,6S)-6-iodo-2-propoxy-3-(trifluoromethyl)hepta-1,3-diene (CID 163664475) is (3E,6S)-6-iodo-2-propoxy-3-(trifluoromethyl)hepta-1,3-diene.
What is the SMILES notation for (3E,6S)-6-iodo-2-propoxy-3-(trifluoromethyl)hepta-1,3-diene?
The canonical SMILES for (3E,6S)-6-iodo-2-propoxy-3-(trifluoromethyl)hepta-1,3-diene is C=C(OCCC)/C(=C\C[C@H](C)I)C(F)(F)F.
What is the InChIKey of (3E,6S)-6-iodo-2-propoxy-3-(trifluoromethyl)hepta-1,3-diene?
The InChIKey is IXFLUBOTRSYHQW-QMEHYBMDSA-N. The full InChI is InChI=1S/C11H16F3IO/c1-4-7-16-9(3)10(11(12,13)14)6-5-8(2)15/h6,8H,3-5,7H2,1-2H3/b10-6+/t8-/m0/s1.
What are the key properties of (3E,6S)-6-iodo-2-propoxy-3-(trifluoromethyl)hepta-1,3-diene?
(3E,6S)-6-iodo-2-propoxy-3-(trifluoromethyl)hepta-1,3-diene has a molecular weight of 348.15 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6S)-6-iodo-2-propoxy-3-(trifluoromethyl)hepta-1,3-diene is sourced from PubChem (CID 163664475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).