(3Z)-3-(1,1-difluoro-2-propoxyethyl)-4-fluoro-5-methylidenehepta-1,3-diene

C13H19F3O — CID 162762112

IUPAC(3Z)-3-(1,1-difluoro-2-propoxyethyl)-4-fluoro-5-methylidenehepta-1,3-diene
SMILESC=C/C(=C(/F)C(=C)CC)C(F)(F)COCCC
InChIInChI=1S/C13H19F3O/c1-5-8-17-9-13(15,16)11(7-3)12(14)10(4)6-2/h7H,3-6,8-9H2,1-2H3/b12-11-
InChIKeyJWAIQDAPCMUUEN-QXMHVHEDSA-N
MW248.29 g/mol
LogP4.42
Rot. Bonds8

About (3Z)-3-(1,1-difluoro-2-propoxyethyl)-4-fluoro-5-methylidenehepta-1,3-diene

(3Z)-3-(1,1-difluoro-2-propoxyethyl)-4-fluoro-5-methylidenehepta-1,3-diene (PubChem CID 162762112) has the molecular formula C13H19F3O and a molecular weight of 248.29 g/mol. Its IUPAC name is (3Z)-3-(1,1-difluoro-2-propoxyethyl)-4-fluoro-5-methylidenehepta-1,3-diene.

Molecular Properties

Compound Name(3Z)-3-(1,1-difluoro-2-propoxyethyl)-4-fluoro-5-methylidenehepta-1,3-diene
PubChem CID162762112
Molecular FormulaC13H19F3O
Molecular Weight248.29 g/mol
Exact Mass248.14
IUPAC Name(3Z)-3-(1,1-difluoro-2-propoxyethyl)-4-fluoro-5-methylidenehepta-1,3-diene
SMILESC=C/C(=C(/F)C(=C)CC)C(F)(F)COCCC
InChIInChI=1S/C13H19F3O/c1-5-8-17-9-13(15,16)11(7-3)12(14)10(4)6-2/h7H,3-6,8-9H2,1-2H3/b12-11-
InChIKeyJWAIQDAPCMUUEN-QXMHVHEDSA-N
XLogP4.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3Z)-3-(1,1-difluoro-2-propoxyethyl)-4-fluoro-5-methylidenehepta-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 (3Z)-3-(1,1-difluoro-2-propoxyethyl)-4-fluoro-5-methylidenehepta-1,3-diene?
The IUPAC name of (3Z)-3-(1,1-difluoro-2-propoxyethyl)-4-fluoro-5-methylidenehepta-1,3-diene (CID 162762112) is (3Z)-3-(1,1-difluoro-2-propoxyethyl)-4-fluoro-5-methylidenehepta-1,3-diene.
What is the SMILES notation for (3Z)-3-(1,1-difluoro-2-propoxyethyl)-4-fluoro-5-methylidenehepta-1,3-diene?
The canonical SMILES for (3Z)-3-(1,1-difluoro-2-propoxyethyl)-4-fluoro-5-methylidenehepta-1,3-diene is C=C/C(=C(/F)C(=C)CC)C(F)(F)COCCC.
What is the InChIKey of (3Z)-3-(1,1-difluoro-2-propoxyethyl)-4-fluoro-5-methylidenehepta-1,3-diene?
The InChIKey is JWAIQDAPCMUUEN-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H19F3O/c1-5-8-17-9-13(15,16)11(7-3)12(14)10(4)6-2/h7H,3-6,8-9H2,1-2H3/b12-11-.
What are the key properties of (3Z)-3-(1,1-difluoro-2-propoxyethyl)-4-fluoro-5-methylidenehepta-1,3-diene?
(3Z)-3-(1,1-difluoro-2-propoxyethyl)-4-fluoro-5-methylidenehepta-1,3-diene has a molecular weight of 248.29 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1,1-difluoro-2-propoxyethyl)-4-fluoro-5-methylidenehepta-1,3-diene is sourced from PubChem (CID 162762112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).