(3E)-4-bromo-2-(difluoromethyl)penta-1,3-diene

C6H7BrF2 — CID 118401640

IUPAC(3E)-4-bromo-2-(difluoromethyl)penta-1,3-diene
SMILESC=C(/C=C(\C)Br)C(F)F
InChIInChI=1S/C6H7BrF2/c1-4(6(8)9)3-5(2)7/h3,6H,1H2,2H3/b5-3+
InChIKeyKWRXIIKNNIOKLT-HWKANZROSA-N
MW197.02 g/mol
LogP3.11
Rot. Bonds2

About (3E)-4-bromo-2-(difluoromethyl)penta-1,3-diene

(3E)-4-bromo-2-(difluoromethyl)penta-1,3-diene (PubChem CID 118401640) has the molecular formula C6H7BrF2 and a molecular weight of 197.02 g/mol. Its IUPAC name is (3E)-4-bromo-2-(difluoromethyl)penta-1,3-diene.

Molecular Properties

Compound Name(3E)-4-bromo-2-(difluoromethyl)penta-1,3-diene
PubChem CID118401640
Molecular FormulaC6H7BrF2
Molecular Weight197.02 g/mol
Exact Mass195.97
IUPAC Name(3E)-4-bromo-2-(difluoromethyl)penta-1,3-diene
SMILESC=C(/C=C(\C)Br)C(F)F
InChIInChI=1S/C6H7BrF2/c1-4(6(8)9)3-5(2)7/h3,6H,1H2,2H3/b5-3+
InChIKeyKWRXIIKNNIOKLT-HWKANZROSA-N
XLogP3.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.02
LogP ≤ 53.11
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

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CID 88853657
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CID 88865593
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CID 88918352
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CID 90836442
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CID 123291649
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CID 123717990
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CID 123728077
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CID 123754054
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CID 123895383
CID 123895383

Frequently Asked Questions

What is the IUPAC name of (3E)-4-bromo-2-(difluoromethyl)penta-1,3-diene?
The IUPAC name of (3E)-4-bromo-2-(difluoromethyl)penta-1,3-diene (CID 118401640) is (3E)-4-bromo-2-(difluoromethyl)penta-1,3-diene.
What is the SMILES notation for (3E)-4-bromo-2-(difluoromethyl)penta-1,3-diene?
The canonical SMILES for (3E)-4-bromo-2-(difluoromethyl)penta-1,3-diene is C=C(/C=C(\C)Br)C(F)F.
What is the InChIKey of (3E)-4-bromo-2-(difluoromethyl)penta-1,3-diene?
The InChIKey is KWRXIIKNNIOKLT-HWKANZROSA-N. The full InChI is InChI=1S/C6H7BrF2/c1-4(6(8)9)3-5(2)7/h3,6H,1H2,2H3/b5-3+.
What are the key properties of (3E)-4-bromo-2-(difluoromethyl)penta-1,3-diene?
(3E)-4-bromo-2-(difluoromethyl)penta-1,3-diene has a molecular weight of 197.02 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-bromo-2-(difluoromethyl)penta-1,3-diene is sourced from PubChem (CID 118401640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).