2,4-difluoro-1-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexa-1,3-diene

C13H13F3 — CID 142964428

IUPAC2,4-difluoro-1-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexa-1,3-diene
SMILESC=C(C)/C=C(/F)C(=C)C1=C(F)C=C(F)CC1
InChIInChI=1S/C13H13F3/c1-8(2)6-12(15)9(3)11-5-4-10(14)7-13(11)16/h6-7H,1,3-5H2,2H3/b12-6+
InChIKeyAFWPLOISZCKLHM-WUXMJOGZSA-N
MW226.24 g/mol
LogP4.84
Rot. Bonds3

About 2,4-difluoro-1-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexa-1,3-diene

2,4-difluoro-1-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexa-1,3-diene (PubChem CID 142964428) has the molecular formula C13H13F3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 2,4-difluoro-1-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name2,4-difluoro-1-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexa-1,3-diene
PubChem CID142964428
Molecular FormulaC13H13F3
Molecular Weight226.24 g/mol
Exact Mass226.10
IUPAC Name2,4-difluoro-1-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexa-1,3-diene
SMILESC=C(C)/C=C(/F)C(=C)C1=C(F)C=C(F)CC1
InChIInChI=1S/C13H13F3/c1-8(2)6-12(15)9(3)11-5-4-10(14)7-13(11)16/h6-7H,1,3-5H2,2H3/b12-6+
InChIKeyAFWPLOISZCKLHM-WUXMJOGZSA-N
XLogP4.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3E)-2,3-difluoro-5-methylhexa-1,3,5-triene;ethane
CID 143383113
1,2,4-trifluorocyclohexa-1,3-diene
CID 18327126
(3Z)-2,5-dimethylhexa-1,3,5-triene;(3E)-3-fluoro-2,5-dimethylhexa-1,3,5-triene
CID 145172629
4-fluoro-2-methylpenta-1,3-diene
CID 91548369
(3E)-4-fluoro-2,6,6-trimethyl-5-methylidenehepta-1,3-diene
CID 166121568
(3E,5E)-5-bromo-4-fluoro-2-methylhepta-1,3,5-triene
CID 88853657
(3E)-3-fluoro-2-methoxy-5-methylhexa-1,3,5-triene;propane
CID 143383116
6-[(2,4-difluorocyclohexa-1,3-diene-1-carbonyl)amino]-N-methoxy-N-methylpyridine-3-carboxamide
CID 91022800
(3E,5Z)-3-fluoro-2,5-dimethylhepta-1,3,5-triene
CID 142210415
(E)-2-fluorobut-2-ene;2-methylbuta-1,3-diene
CID 142535063
4-fluoro-2-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]-1-methylimidazole
CID 176566453
N-[(3E)-5-methylhexa-1,3,5-trien-3-yl]methanimine
CID 178001749

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-1-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexa-1,3-diene?
The IUPAC name of 2,4-difluoro-1-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexa-1,3-diene (CID 142964428) is 2,4-difluoro-1-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexa-1,3-diene.
What is the SMILES notation for 2,4-difluoro-1-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexa-1,3-diene?
The canonical SMILES for 2,4-difluoro-1-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexa-1,3-diene is C=C(C)/C=C(/F)C(=C)C1=C(F)C=C(F)CC1.
What is the InChIKey of 2,4-difluoro-1-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexa-1,3-diene?
The InChIKey is AFWPLOISZCKLHM-WUXMJOGZSA-N. The full InChI is InChI=1S/C13H13F3/c1-8(2)6-12(15)9(3)11-5-4-10(14)7-13(11)16/h6-7H,1,3-5H2,2H3/b12-6+.
What are the key properties of 2,4-difluoro-1-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexa-1,3-diene?
2,4-difluoro-1-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexa-1,3-diene has a molecular weight of 226.24 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-1-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexa-1,3-diene is sourced from PubChem (CID 142964428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).