2-heptyl-3-methoxy-5-(trifluoromethyl)thiophene

C13H19F3OS — CID 130384485

IUPAC2-heptyl-3-methoxy-5-(trifluoromethyl)thiophene
SMILESCCCCCCCc1sc(C(F)(F)F)cc1OC
InChIInChI=1S/C13H19F3OS/c1-3-4-5-6-7-8-11-10(17-2)9-12(18-11)13(14,15)16/h9H,3-8H2,1-2H3
InChIKeyFOTFTFVFMSDWDN-UHFFFAOYSA-N
MW280.35 g/mol
LogP5.29
Rot. Bonds7

About 2-heptyl-3-methoxy-5-(trifluoromethyl)thiophene

2-heptyl-3-methoxy-5-(trifluoromethyl)thiophene (PubChem CID 130384485) has the molecular formula C13H19F3OS and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-heptyl-3-methoxy-5-(trifluoromethyl)thiophene.

Molecular Properties

Compound Name2-heptyl-3-methoxy-5-(trifluoromethyl)thiophene
PubChem CID130384485
Molecular FormulaC13H19F3OS
Molecular Weight280.35 g/mol
Exact Mass280.11
IUPAC Name2-heptyl-3-methoxy-5-(trifluoromethyl)thiophene
SMILESCCCCCCCc1sc(C(F)(F)F)cc1OC
InChIInChI=1S/C13H19F3OS/c1-3-4-5-6-7-8-11-10(17-2)9-12(18-11)13(14,15)16/h9H,3-8H2,1-2H3
InChIKeyFOTFTFVFMSDWDN-UHFFFAOYSA-N
XLogP5.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.35
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-heptyl-3-methoxy-5-(trifluoromethyl)thiophene?
The IUPAC name of 2-heptyl-3-methoxy-5-(trifluoromethyl)thiophene (CID 130384485) is 2-heptyl-3-methoxy-5-(trifluoromethyl)thiophene.
What is the SMILES notation for 2-heptyl-3-methoxy-5-(trifluoromethyl)thiophene?
The canonical SMILES for 2-heptyl-3-methoxy-5-(trifluoromethyl)thiophene is CCCCCCCc1sc(C(F)(F)F)cc1OC.
What is the InChIKey of 2-heptyl-3-methoxy-5-(trifluoromethyl)thiophene?
The InChIKey is FOTFTFVFMSDWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3OS/c1-3-4-5-6-7-8-11-10(17-2)9-12(18-11)13(14,15)16/h9H,3-8H2,1-2H3.
What are the key properties of 2-heptyl-3-methoxy-5-(trifluoromethyl)thiophene?
2-heptyl-3-methoxy-5-(trifluoromethyl)thiophene has a molecular weight of 280.35 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-3-methoxy-5-(trifluoromethyl)thiophene is sourced from PubChem (CID 130384485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).