methyl 3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate

C14H11F3O3S — CID 141085632

IUPACmethyl 3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1OCc1ccccc1C(F)(F)F
InChIInChI=1S/C14H11F3O3S/c1-19-13(18)12-11(6-7-21-12)20-8-9-4-2-3-5-10(9)14(15,16)17/h2-7H,8H2,1H3
InChIKeyHJHUAIKNQZJTCB-UHFFFAOYSA-N
MW316.30 g/mol
LogP4.13
Rot. Bonds4

About methyl 3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate

methyl 3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate (PubChem CID 141085632) has the molecular formula C14H11F3O3S and a molecular weight of 316.30 g/mol. Its IUPAC name is methyl 3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate
PubChem CID141085632
Molecular FormulaC14H11F3O3S
Molecular Weight316.30 g/mol
Exact Mass316.04
IUPAC Namemethyl 3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1OCc1ccccc1C(F)(F)F
InChIInChI=1S/C14H11F3O3S/c1-19-13(18)12-11(6-7-21-12)20-8-9-4-2-3-5-10(9)14(15,16)17/h2-7H,8H2,1H3
InChIKeyHJHUAIKNQZJTCB-UHFFFAOYSA-N
XLogP4.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate (CID 141085632) is methyl 3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate is COC(=O)c1sccc1OCc1ccccc1C(F)(F)F.
What is the InChIKey of methyl 3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate?
The InChIKey is HJHUAIKNQZJTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O3S/c1-19-13(18)12-11(6-7-21-12)20-8-9-4-2-3-5-10(9)14(15,16)17/h2-7H,8H2,1H3.
What are the key properties of methyl 3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate?
methyl 3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate has a molecular weight of 316.30 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate is sourced from PubChem (CID 141085632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).