2-[(3E,5E)-5-(difluoromethoxy)hepta-1,3,5-trien-3-yl]thiophene

C12H12F2OS — CID 155176690

IUPAC2-[(3E,5E)-5-(difluoromethoxy)hepta-1,3,5-trien-3-yl]thiophene
SMILESC=C/C(=C\C(=C/C)OC(F)F)c1cccs1
InChIInChI=1S/C12H12F2OS/c1-3-9(11-6-5-7-16-11)8-10(4-2)15-12(13)14/h3-8,12H,1H2,2H3/b9-8+,10-4+
InChIKeyXHSGHMVUAKTTCI-FJEDVWLASA-N
MW242.29 g/mol
LogP4.46
Rot. Bonds5

About 2-[(3E,5E)-5-(difluoromethoxy)hepta-1,3,5-trien-3-yl]thiophene

2-[(3E,5E)-5-(difluoromethoxy)hepta-1,3,5-trien-3-yl]thiophene (PubChem CID 155176690) has the molecular formula C12H12F2OS and a molecular weight of 242.29 g/mol. Its IUPAC name is 2-[(3E,5E)-5-(difluoromethoxy)hepta-1,3,5-trien-3-yl]thiophene.

Molecular Properties

Compound Name2-[(3E,5E)-5-(difluoromethoxy)hepta-1,3,5-trien-3-yl]thiophene
PubChem CID155176690
Molecular FormulaC12H12F2OS
Molecular Weight242.29 g/mol
Exact Mass242.06
IUPAC Name2-[(3E,5E)-5-(difluoromethoxy)hepta-1,3,5-trien-3-yl]thiophene
SMILESC=C/C(=C\C(=C/C)OC(F)F)c1cccs1
InChIInChI=1S/C12H12F2OS/c1-3-9(11-6-5-7-16-11)8-10(4-2)15-12(13)14/h3-8,12H,1H2,2H3/b9-8+,10-4+
InChIKeyXHSGHMVUAKTTCI-FJEDVWLASA-N
XLogP4.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5E)-5-(difluoromethoxy)hepta-1,3,5-trien-3-yl]thiophene?
The IUPAC name of 2-[(3E,5E)-5-(difluoromethoxy)hepta-1,3,5-trien-3-yl]thiophene (CID 155176690) is 2-[(3E,5E)-5-(difluoromethoxy)hepta-1,3,5-trien-3-yl]thiophene.
What is the SMILES notation for 2-[(3E,5E)-5-(difluoromethoxy)hepta-1,3,5-trien-3-yl]thiophene?
The canonical SMILES for 2-[(3E,5E)-5-(difluoromethoxy)hepta-1,3,5-trien-3-yl]thiophene is C=C/C(=C\C(=C/C)OC(F)F)c1cccs1.
What is the InChIKey of 2-[(3E,5E)-5-(difluoromethoxy)hepta-1,3,5-trien-3-yl]thiophene?
The InChIKey is XHSGHMVUAKTTCI-FJEDVWLASA-N. The full InChI is InChI=1S/C12H12F2OS/c1-3-9(11-6-5-7-16-11)8-10(4-2)15-12(13)14/h3-8,12H,1H2,2H3/b9-8+,10-4+.
What are the key properties of 2-[(3E,5E)-5-(difluoromethoxy)hepta-1,3,5-trien-3-yl]thiophene?
2-[(3E,5E)-5-(difluoromethoxy)hepta-1,3,5-trien-3-yl]thiophene has a molecular weight of 242.29 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5E)-5-(difluoromethoxy)hepta-1,3,5-trien-3-yl]thiophene is sourced from PubChem (CID 155176690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).