1,1,1-trifluoro-3-methylbut-2-ene

C5H7F3 — CID 12769989

IUPAC1,1,1-trifluoro-3-methylbut-2-ene
SMILESCC(C)=CC(F)(F)F
InChIInChI=1S/C5H7F3/c1-4(2)3-5(6,7)8/h3H,1-2H3
InChIKeyOFMQRNVQFADLCN-UHFFFAOYSA-N
MW124.10 g/mol
LogP2.51
Rot. Bonds

About 1,1,1-trifluoro-3-methylbut-2-ene

1,1,1-trifluoro-3-methylbut-2-ene (PubChem CID 12769989) has the molecular formula C5H7F3 and a molecular weight of 124.10 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-methylbut-2-ene.

Molecular Properties

Compound Name1,1,1-trifluoro-3-methylbut-2-ene
PubChem CID12769989
Molecular FormulaC5H7F3
Molecular Weight124.10 g/mol
Exact Mass124.05
IUPAC Name1,1,1-trifluoro-3-methylbut-2-ene
SMILESCC(C)=CC(F)(F)F
InChIInChI=1S/C5H7F3/c1-4(2)3-5(6,7)8/h3H,1-2H3
InChIKeyOFMQRNVQFADLCN-UHFFFAOYSA-N
XLogP2.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.10
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-methylbut-2-ene?
The IUPAC name of 1,1,1-trifluoro-3-methylbut-2-ene (CID 12769989) is 1,1,1-trifluoro-3-methylbut-2-ene.
What is the SMILES notation for 1,1,1-trifluoro-3-methylbut-2-ene?
The canonical SMILES for 1,1,1-trifluoro-3-methylbut-2-ene is CC(C)=CC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-methylbut-2-ene?
The InChIKey is OFMQRNVQFADLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3/c1-4(2)3-5(6,7)8/h3H,1-2H3.
What are the key properties of 1,1,1-trifluoro-3-methylbut-2-ene?
1,1,1-trifluoro-3-methylbut-2-ene has a molecular weight of 124.10 g/mol, XLogP of 2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-methylbut-2-ene is sourced from PubChem (CID 12769989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).