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

C6H7BrF2 — CID 123717990

IUPAC4-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
InChIKeyKWRXIIKNNIOKLT-UHFFFAOYSA-N
MW197.02 g/mol
LogP3.11
Rot. Bonds2

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

4-bromo-2-(difluoromethyl)penta-1,3-diene (PubChem CID 123717990) has the molecular formula C6H7BrF2 and a molecular weight of 197.02 g/mol. Its IUPAC name is 4-bromo-2-(difluoromethyl)penta-1,3-diene.

Molecular Properties

Compound Name4-bromo-2-(difluoromethyl)penta-1,3-diene
PubChem CID123717990
Molecular FormulaC6H7BrF2
Molecular Weight197.02 g/mol
Exact Mass195.97
IUPAC Name4-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
InChIKeyKWRXIIKNNIOKLT-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(difluoromethyl)penta-1,3-diene?
The IUPAC name of 4-bromo-2-(difluoromethyl)penta-1,3-diene (CID 123717990) is 4-bromo-2-(difluoromethyl)penta-1,3-diene.
What is the SMILES notation for 4-bromo-2-(difluoromethyl)penta-1,3-diene?
The canonical SMILES for 4-bromo-2-(difluoromethyl)penta-1,3-diene is C=C(C=C(C)Br)C(F)F.
What is the InChIKey of 4-bromo-2-(difluoromethyl)penta-1,3-diene?
The InChIKey is KWRXIIKNNIOKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrF2/c1-4(6(8)9)3-5(2)7/h3,6H,1H2,2H3.
What are the key properties of 4-bromo-2-(difluoromethyl)penta-1,3-diene?
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 4-bromo-2-(difluoromethyl)penta-1,3-diene is sourced from PubChem (CID 123717990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).