(3Z,7E)-2-bromo-8-fluoro-6-methylideneundeca-3,7-dien-5-imine

C12H17BrFN — CID 123986029

IUPAC(3Z,7E)-2-bromo-8-fluoro-6-methylideneundeca-3,7-dien-5-imine
SMILES[H]/N=C(/C=C\C(C)Br)C(=C)/C=C(/F)CCC
InChIInChI=1S/C12H17BrFN/c1-4-5-11(14)8-9(2)12(15)7-6-10(3)13/h6-8,10,15H,2,4-5H2,1,3H3/b7-6-,11-8+,15-12-
InChIKeyOTSCQOZFKAYODX-KFJHFCNCSA-N
MW274.18 g/mol
LogP4.56
Rot. Bonds6

About (3Z,7E)-2-bromo-8-fluoro-6-methylideneundeca-3,7-dien-5-imine

(3Z,7E)-2-bromo-8-fluoro-6-methylideneundeca-3,7-dien-5-imine (PubChem CID 123986029) has the molecular formula C12H17BrFN and a molecular weight of 274.18 g/mol. Its IUPAC name is (3Z,7E)-2-bromo-8-fluoro-6-methylideneundeca-3,7-dien-5-imine.

Molecular Properties

Compound Name(3Z,7E)-2-bromo-8-fluoro-6-methylideneundeca-3,7-dien-5-imine
PubChem CID123986029
Molecular FormulaC12H17BrFN
Molecular Weight274.18 g/mol
Exact Mass273.05
IUPAC Name(3Z,7E)-2-bromo-8-fluoro-6-methylideneundeca-3,7-dien-5-imine
SMILES[H]/N=C(/C=C\C(C)Br)C(=C)/C=C(/F)CCC
InChIInChI=1S/C12H17BrFN/c1-4-5-11(14)8-9(2)12(15)7-6-10(3)13/h6-8,10,15H,2,4-5H2,1,3H3/b7-6-,11-8+,15-12-
InChIKeyOTSCQOZFKAYODX-KFJHFCNCSA-N
XLogP4.56
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-Ethenyl-5-fluorohepta-3,5-dien-2-imine
CID 90894939
(3E,5Z)-3-ethylidene-5-[(E)-1-fluoroprop-1-enyl]octa-1,5,7-trien-4-imine
CID 132066393
(6Z)-3-bromo-5-fluoro-6-(3-methylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine
CID 134172239
4-Fluoro-6-propan-2-ylidenecyclohexa-2,4-dien-1-imine
CID 134381223
(5E,6Z)-5-ethylidene-8-fluoro-2-methylnona-2,6,8-trien-4-imine
CID 135254636
(3E,5E)-3-ethenyl-5-fluorohepta-3,5-dien-2-imine
CID 144000603
(2Z,4E,8E)-5-fluoro-6-methylidenetrideca-2,4,8-trien-7-imine
CID 155049255
(5E,7Z)-5-fluoro-4-methylidenenona-1,5,7-trien-3-imine
CID 155049266
(Z,3E)-3-but-3-enylidene-1,1-difluorooct-4-en-2-imine
CID 166811924
(3E,5Z,7E)-1,1-difluoro-3-methyl-6-prop-1-en-2-ylnona-3,5,7-trien-2-imine
CID 166817890
(3Z,5E)-3-(fluoromethyl)-6-methylnona-3,5,8-trien-2-imine
CID 174316429
(3E,4Z,8E)-7,7-difluoro-6-methylidene-3-(2-methylprop-2-enylidene)deca-4,8-dien-2-imine
CID 162574990

Frequently Asked Questions

What is the IUPAC name of (3Z,7E)-2-bromo-8-fluoro-6-methylideneundeca-3,7-dien-5-imine?
The IUPAC name of (3Z,7E)-2-bromo-8-fluoro-6-methylideneundeca-3,7-dien-5-imine (CID 123986029) is (3Z,7E)-2-bromo-8-fluoro-6-methylideneundeca-3,7-dien-5-imine.
What is the SMILES notation for (3Z,7E)-2-bromo-8-fluoro-6-methylideneundeca-3,7-dien-5-imine?
The canonical SMILES for (3Z,7E)-2-bromo-8-fluoro-6-methylideneundeca-3,7-dien-5-imine is [H]/N=C(/C=C\C(C)Br)C(=C)/C=C(/F)CCC.
What is the InChIKey of (3Z,7E)-2-bromo-8-fluoro-6-methylideneundeca-3,7-dien-5-imine?
The InChIKey is OTSCQOZFKAYODX-KFJHFCNCSA-N. The full InChI is InChI=1S/C12H17BrFN/c1-4-5-11(14)8-9(2)12(15)7-6-10(3)13/h6-8,10,15H,2,4-5H2,1,3H3/b7-6-,11-8+,15-12-.
What are the key properties of (3Z,7E)-2-bromo-8-fluoro-6-methylideneundeca-3,7-dien-5-imine?
(3Z,7E)-2-bromo-8-fluoro-6-methylideneundeca-3,7-dien-5-imine has a molecular weight of 274.18 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7E)-2-bromo-8-fluoro-6-methylideneundeca-3,7-dien-5-imine is sourced from PubChem (CID 123986029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).