propyl 4-(trifluoromethoxy)thiophene-2-carboxylate

C9H9F3O3S — CID 18434622

IUPACpropyl 4-(trifluoromethoxy)thiophene-2-carboxylate
SMILESCCCOC(=O)c1cc(OC(F)(F)F)cs1
InChIInChI=1S/C9H9F3O3S/c1-2-3-14-8(13)7-4-6(5-16-7)15-9(10,11)12/h4-5H,2-3H2,1H3
InChIKeyLPOHFSMFUZDUTI-UHFFFAOYSA-N
MW254.23 g/mol
LogP3.21
Rot. Bonds4

About propyl 4-(trifluoromethoxy)thiophene-2-carboxylate

propyl 4-(trifluoromethoxy)thiophene-2-carboxylate (PubChem CID 18434622) has the molecular formula C9H9F3O3S and a molecular weight of 254.23 g/mol. Its IUPAC name is propyl 4-(trifluoromethoxy)thiophene-2-carboxylate.

Molecular Properties

Compound Namepropyl 4-(trifluoromethoxy)thiophene-2-carboxylate
PubChem CID18434622
Molecular FormulaC9H9F3O3S
Molecular Weight254.23 g/mol
Exact Mass254.02
IUPAC Namepropyl 4-(trifluoromethoxy)thiophene-2-carboxylate
SMILESCCCOC(=O)c1cc(OC(F)(F)F)cs1
InChIInChI=1S/C9H9F3O3S/c1-2-3-14-8(13)7-4-6(5-16-7)15-9(10,11)12/h4-5H,2-3H2,1H3
InChIKeyLPOHFSMFUZDUTI-UHFFFAOYSA-N
XLogP3.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propyl 4-(trifluoromethoxy)thiophene-2-carboxylate?
The IUPAC name of propyl 4-(trifluoromethoxy)thiophene-2-carboxylate (CID 18434622) is propyl 4-(trifluoromethoxy)thiophene-2-carboxylate.
What is the SMILES notation for propyl 4-(trifluoromethoxy)thiophene-2-carboxylate?
The canonical SMILES for propyl 4-(trifluoromethoxy)thiophene-2-carboxylate is CCCOC(=O)c1cc(OC(F)(F)F)cs1.
What is the InChIKey of propyl 4-(trifluoromethoxy)thiophene-2-carboxylate?
The InChIKey is LPOHFSMFUZDUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O3S/c1-2-3-14-8(13)7-4-6(5-16-7)15-9(10,11)12/h4-5H,2-3H2,1H3.
What are the key properties of propyl 4-(trifluoromethoxy)thiophene-2-carboxylate?
propyl 4-(trifluoromethoxy)thiophene-2-carboxylate has a molecular weight of 254.23 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(trifluoromethoxy)thiophene-2-carboxylate is sourced from PubChem (CID 18434622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).