(6Z)-3-bromo-5-fluoro-6-(3-methylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine

C11H11BrFN — CID 134172239

IUPAC(6Z)-3-bromo-5-fluoro-6-(3-methylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\C=C(Br)C=C(F)\C1=C(\C)C(=C)C
InChIInChI=1S/C11H11BrFN/c1-6(2)7(3)11-9(13)4-8(12)5-10(11)14/h4-5,14H,1H2,2-3H3/b11-7+,14-10+
InChIKeyWGOCLQFARJLYPK-MYUCQOFCSA-N
MW256.12 g/mol
LogP4.04
Rot. Bonds1

About (6Z)-3-bromo-5-fluoro-6-(3-methylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine

(6Z)-3-bromo-5-fluoro-6-(3-methylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine (PubChem CID 134172239) has the molecular formula C11H11BrFN and a molecular weight of 256.12 g/mol. Its IUPAC name is (6Z)-3-bromo-5-fluoro-6-(3-methylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Name(6Z)-3-bromo-5-fluoro-6-(3-methylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine
PubChem CID134172239
Molecular FormulaC11H11BrFN
Molecular Weight256.12 g/mol
Exact Mass255.01
IUPAC Name(6Z)-3-bromo-5-fluoro-6-(3-methylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\C=C(Br)C=C(F)\C1=C(\C)C(=C)C
InChIInChI=1S/C11H11BrFN/c1-6(2)7(3)11-9(13)4-8(12)5-10(11)14/h4-5,14H,1H2,2-3H3/b11-7+,14-10+
InChIKeyWGOCLQFARJLYPK-MYUCQOFCSA-N
XLogP4.04
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.12
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6Z)-3-bromo-5-fluoro-6-(3-methylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine?
The IUPAC name of (6Z)-3-bromo-5-fluoro-6-(3-methylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine (CID 134172239) is (6Z)-3-bromo-5-fluoro-6-(3-methylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine.
What is the SMILES notation for (6Z)-3-bromo-5-fluoro-6-(3-methylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine?
The canonical SMILES for (6Z)-3-bromo-5-fluoro-6-(3-methylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine is [H]/N=C1\C=C(Br)C=C(F)\C1=C(\C)C(=C)C.
What is the InChIKey of (6Z)-3-bromo-5-fluoro-6-(3-methylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine?
The InChIKey is WGOCLQFARJLYPK-MYUCQOFCSA-N. The full InChI is InChI=1S/C11H11BrFN/c1-6(2)7(3)11-9(13)4-8(12)5-10(11)14/h4-5,14H,1H2,2-3H3/b11-7+,14-10+.
What are the key properties of (6Z)-3-bromo-5-fluoro-6-(3-methylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine?
(6Z)-3-bromo-5-fluoro-6-(3-methylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine has a molecular weight of 256.12 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-3-bromo-5-fluoro-6-(3-methylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 134172239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).