2-(difluoromethyl)-3,3,4-trifluoropenta-1,4-diene

C6H5F5 — CID 173159977

IUPAC2-(difluoromethyl)-3,3,4-trifluoropenta-1,4-diene
SMILESC=C(F)C(F)(F)C(=C)C(F)F
InChIInChI=1S/C6H5F5/c1-3(5(8)9)6(10,11)4(2)7/h5H,1-2H2
InChIKeyKHQCJWIBODJTDC-UHFFFAOYSA-N
MW172.10 g/mol
LogP2.93
Rot. Bonds3

About 2-(difluoromethyl)-3,3,4-trifluoropenta-1,4-diene

2-(difluoromethyl)-3,3,4-trifluoropenta-1,4-diene (PubChem CID 173159977) has the molecular formula C6H5F5 and a molecular weight of 172.10 g/mol. Its IUPAC name is 2-(difluoromethyl)-3,3,4-trifluoropenta-1,4-diene.

Molecular Properties

Compound Name2-(difluoromethyl)-3,3,4-trifluoropenta-1,4-diene
PubChem CID173159977
Molecular FormulaC6H5F5
Molecular Weight172.10 g/mol
Exact Mass172.03
IUPAC Name2-(difluoromethyl)-3,3,4-trifluoropenta-1,4-diene
SMILESC=C(F)C(F)(F)C(=C)C(F)F
InChIInChI=1S/C6H5F5/c1-3(5(8)9)6(10,11)4(2)7/h5H,1-2H2
InChIKeyKHQCJWIBODJTDC-UHFFFAOYSA-N
XLogP2.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.10
LogP ≤ 52.93
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 2-(difluoromethyl)-3,3,4-trifluoropenta-1,4-diene?
The IUPAC name of 2-(difluoromethyl)-3,3,4-trifluoropenta-1,4-diene (CID 173159977) is 2-(difluoromethyl)-3,3,4-trifluoropenta-1,4-diene.
What is the SMILES notation for 2-(difluoromethyl)-3,3,4-trifluoropenta-1,4-diene?
The canonical SMILES for 2-(difluoromethyl)-3,3,4-trifluoropenta-1,4-diene is C=C(F)C(F)(F)C(=C)C(F)F.
What is the InChIKey of 2-(difluoromethyl)-3,3,4-trifluoropenta-1,4-diene?
The InChIKey is KHQCJWIBODJTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F5/c1-3(5(8)9)6(10,11)4(2)7/h5H,1-2H2.
What are the key properties of 2-(difluoromethyl)-3,3,4-trifluoropenta-1,4-diene?
2-(difluoromethyl)-3,3,4-trifluoropenta-1,4-diene has a molecular weight of 172.10 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-3,3,4-trifluoropenta-1,4-diene is sourced from PubChem (CID 173159977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).