(3E)-2-bromo-3-(difluoromethoxy)-6-methylhepta-1,3,5-triene

C9H11BrF2O — CID 139376911

IUPAC(3E)-2-bromo-3-(difluoromethoxy)-6-methylhepta-1,3,5-triene
SMILESC=C(Br)/C(=C\C=C(C)C)OC(F)F
InChIInChI=1S/C9H11BrF2O/c1-6(2)4-5-8(7(3)10)13-9(11)12/h4-5,9H,3H2,1-2H3/b8-5+
InChIKeyQBZJYYVUGNGKFL-VMPITWQZSA-N
MW253.09 g/mol
LogP3.98
Rot. Bonds4

About (3E)-2-bromo-3-(difluoromethoxy)-6-methylhepta-1,3,5-triene

(3E)-2-bromo-3-(difluoromethoxy)-6-methylhepta-1,3,5-triene (PubChem CID 139376911) has the molecular formula C9H11BrF2O and a molecular weight of 253.09 g/mol. Its IUPAC name is (3E)-2-bromo-3-(difluoromethoxy)-6-methylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3E)-2-bromo-3-(difluoromethoxy)-6-methylhepta-1,3,5-triene
PubChem CID139376911
Molecular FormulaC9H11BrF2O
Molecular Weight253.09 g/mol
Exact Mass252.00
IUPAC Name(3E)-2-bromo-3-(difluoromethoxy)-6-methylhepta-1,3,5-triene
SMILESC=C(Br)/C(=C\C=C(C)C)OC(F)F
InChIInChI=1S/C9H11BrF2O/c1-6(2)4-5-8(7(3)10)13-9(11)12/h4-5,9H,3H2,1-2H3/b8-5+
InChIKeyQBZJYYVUGNGKFL-VMPITWQZSA-N
XLogP3.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.09
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E,4Z)-3-(difluoromethoxy)-4,6-dimethylhepta-2,4-diene
CID 134430544
(3E)-2-fluoro-3-methoxy-6-methylhepta-1,3,5-triene
CID 143367973
(3E)-2-bromo-3-methoxypenta-1,3-diene
CID 147749518
(3Z)-2-bromo-3-methylpenta-1,3-diene;ethene
CID 144646634
5-bromo-2-methylocta-2,4,6-triene
CID 90964929
(4E,6Z)-5-bromo-2-methylocta-2,4,6-triene
CID 142113249
(3E)-3-(difluoromethoxy)penta-1,3-diene
CID 143010384
(3Z)-2-bromo-6-methylhepta-1,3,5-triene
CID 118586502
hydroxy-methylidene-[(2Z)-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]azanium
CID 170047355
(4Z)-2,5,7,7-tetramethyl-6-methylideneocta-2,4-diene
CID 176966734
(3E)-4-bromo-2-(difluoromethyl)penta-1,3-diene
CID 118401640
(3Z,5E)-2,4,8-trimethyl-5-propan-2-ylnona-1,3,5,7-tetraene
CID 143375678

Frequently Asked Questions

What is the IUPAC name of (3E)-2-bromo-3-(difluoromethoxy)-6-methylhepta-1,3,5-triene?
The IUPAC name of (3E)-2-bromo-3-(difluoromethoxy)-6-methylhepta-1,3,5-triene (CID 139376911) is (3E)-2-bromo-3-(difluoromethoxy)-6-methylhepta-1,3,5-triene.
What is the SMILES notation for (3E)-2-bromo-3-(difluoromethoxy)-6-methylhepta-1,3,5-triene?
The canonical SMILES for (3E)-2-bromo-3-(difluoromethoxy)-6-methylhepta-1,3,5-triene is C=C(Br)/C(=C\C=C(C)C)OC(F)F.
What is the InChIKey of (3E)-2-bromo-3-(difluoromethoxy)-6-methylhepta-1,3,5-triene?
The InChIKey is QBZJYYVUGNGKFL-VMPITWQZSA-N. The full InChI is InChI=1S/C9H11BrF2O/c1-6(2)4-5-8(7(3)10)13-9(11)12/h4-5,9H,3H2,1-2H3/b8-5+.
What are the key properties of (3E)-2-bromo-3-(difluoromethoxy)-6-methylhepta-1,3,5-triene?
(3E)-2-bromo-3-(difluoromethoxy)-6-methylhepta-1,3,5-triene has a molecular weight of 253.09 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-bromo-3-(difluoromethoxy)-6-methylhepta-1,3,5-triene is sourced from PubChem (CID 139376911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).