2-bromo-5-methylidene-4-(trifluoromethyl)hepta-1,3-diene

C9H10BrF3 — CID 123754054

IUPAC2-bromo-5-methylidene-4-(trifluoromethyl)hepta-1,3-diene
SMILESC=C(Br)C=C(C(=C)CC)C(F)(F)F
InChIInChI=1S/C9H10BrF3/c1-4-6(2)8(5-7(3)10)9(11,12)13/h5H,2-4H2,1H3
InChIKeyLSABDVZHOIVCNQ-UHFFFAOYSA-N
MW255.08 g/mol
LogP4.35
Rot. Bonds3

About 2-bromo-5-methylidene-4-(trifluoromethyl)hepta-1,3-diene

2-bromo-5-methylidene-4-(trifluoromethyl)hepta-1,3-diene (PubChem CID 123754054) has the molecular formula C9H10BrF3 and a molecular weight of 255.08 g/mol. Its IUPAC name is 2-bromo-5-methylidene-4-(trifluoromethyl)hepta-1,3-diene.

Molecular Properties

Compound Name2-bromo-5-methylidene-4-(trifluoromethyl)hepta-1,3-diene
PubChem CID123754054
Molecular FormulaC9H10BrF3
Molecular Weight255.08 g/mol
Exact Mass253.99
IUPAC Name2-bromo-5-methylidene-4-(trifluoromethyl)hepta-1,3-diene
SMILESC=C(Br)C=C(C(=C)CC)C(F)(F)F
InChIInChI=1S/C9H10BrF3/c1-4-6(2)8(5-7(3)10)9(11,12)13/h5H,2-4H2,1H3
InChIKeyLSABDVZHOIVCNQ-UHFFFAOYSA-N
XLogP4.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.08
LogP ≤ 54.35
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 2-bromo-5-methylidene-4-(trifluoromethyl)hepta-1,3-diene?
The IUPAC name of 2-bromo-5-methylidene-4-(trifluoromethyl)hepta-1,3-diene (CID 123754054) is 2-bromo-5-methylidene-4-(trifluoromethyl)hepta-1,3-diene.
What is the SMILES notation for 2-bromo-5-methylidene-4-(trifluoromethyl)hepta-1,3-diene?
The canonical SMILES for 2-bromo-5-methylidene-4-(trifluoromethyl)hepta-1,3-diene is C=C(Br)C=C(C(=C)CC)C(F)(F)F.
What is the InChIKey of 2-bromo-5-methylidene-4-(trifluoromethyl)hepta-1,3-diene?
The InChIKey is LSABDVZHOIVCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF3/c1-4-6(2)8(5-7(3)10)9(11,12)13/h5H,2-4H2,1H3.
What are the key properties of 2-bromo-5-methylidene-4-(trifluoromethyl)hepta-1,3-diene?
2-bromo-5-methylidene-4-(trifluoromethyl)hepta-1,3-diene has a molecular weight of 255.08 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methylidene-4-(trifluoromethyl)hepta-1,3-diene is sourced from PubChem (CID 123754054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).