(2E)-2-bromo-N-methylpenta-2,4-dienimidoyl fluoride;ethane

C8H13BrFN — CID 169108769

IUPAC(2E)-2-bromo-N-methylpenta-2,4-dienimidoyl fluoride;ethane
SMILESC=C/C=C(Br)\C(F)=N\C.CC
InChIInChI=1S/C6H7BrFN.C2H6/c1-3-4-5(7)6(8)9-2;1-2/h3-4H,1H2,2H3;1-2H3/b5-4+,9-6-;
InChIKeyFOYVHFCCSRGFOE-ONYQRONRSA-N
MW222.10 g/mol
LogP3.48
Rot. Bonds2

About (2E)-2-bromo-N-methylpenta-2,4-dienimidoyl fluoride;ethane

(2E)-2-bromo-N-methylpenta-2,4-dienimidoyl fluoride;ethane (PubChem CID 169108769) has the molecular formula C8H13BrFN and a molecular weight of 222.10 g/mol. Its IUPAC name is (2E)-2-bromo-N-methylpenta-2,4-dienimidoyl fluoride;ethane.

Molecular Properties

Compound Name(2E)-2-bromo-N-methylpenta-2,4-dienimidoyl fluoride;ethane
PubChem CID169108769
Molecular FormulaC8H13BrFN
Molecular Weight222.10 g/mol
Exact Mass221.02
IUPAC Name(2E)-2-bromo-N-methylpenta-2,4-dienimidoyl fluoride;ethane
SMILESC=C/C=C(Br)\C(F)=N\C.CC
InChIInChI=1S/C6H7BrFN.C2H6/c1-3-4-5(7)6(8)9-2;1-2/h3-4H,1H2,2H3;1-2H3/b5-4+,9-6-;
InChIKeyFOYVHFCCSRGFOE-ONYQRONRSA-N
XLogP3.48
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.10
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-bromo-N-methylpenta-2,4-dienimidoyl fluoride
CID 143998340
(E)-N-[(1E,3E)-4-bromohexa-1,3,5-trienyl]-2-fluorobut-2-en-1-imine
CID 144315593
(2E)-3-bromo-N-methylpenta-2,4-dienimidoyl fluoride
CID 144770934
(2E)-3-fluoro-N-methylpenta-2,4-dienimidoyl bromide
CID 171540032
(2Z)-2-bromo-N-ethyl-3-fluoropenta-2,4-dien-1-imine
CID 172263359
(2Z)-2-bromo-N-ethyl-3-fluoropenta-2,4-dien-1-imine;ethane
CID 172263358
(2Z)-N-methylpenta-2,4-dienimidoyl bromide
CID 144946054

Frequently Asked Questions

What is the IUPAC name of (2E)-2-bromo-N-methylpenta-2,4-dienimidoyl fluoride;ethane?
The IUPAC name of (2E)-2-bromo-N-methylpenta-2,4-dienimidoyl fluoride;ethane (CID 169108769) is (2E)-2-bromo-N-methylpenta-2,4-dienimidoyl fluoride;ethane.
What is the SMILES notation for (2E)-2-bromo-N-methylpenta-2,4-dienimidoyl fluoride;ethane?
The canonical SMILES for (2E)-2-bromo-N-methylpenta-2,4-dienimidoyl fluoride;ethane is C=C/C=C(Br)\C(F)=N\C.CC.
What is the InChIKey of (2E)-2-bromo-N-methylpenta-2,4-dienimidoyl fluoride;ethane?
The InChIKey is FOYVHFCCSRGFOE-ONYQRONRSA-N. The full InChI is InChI=1S/C6H7BrFN.C2H6/c1-3-4-5(7)6(8)9-2;1-2/h3-4H,1H2,2H3;1-2H3/b5-4+,9-6-;.
What are the key properties of (2E)-2-bromo-N-methylpenta-2,4-dienimidoyl fluoride;ethane?
(2E)-2-bromo-N-methylpenta-2,4-dienimidoyl fluoride;ethane has a molecular weight of 222.10 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-bromo-N-methylpenta-2,4-dienimidoyl fluoride;ethane is sourced from PubChem (CID 169108769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).