1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H16F3NO2S — CID 65060715

IUPAC1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(C2CCCc3sccc32)C1
InChIInChI=1S/C14H16F3NO2S/c15-14(16,17)13(12(19)20)5-6-18(8-13)10-2-1-3-11-9(10)4-7-21-11/h4,7,10H,1-3,5-6,8H2,(H,19,20)
InChIKeyXKAWDSIZGDDTTC-UHFFFAOYSA-N
MW319.35 g/mol
LogP3.46
Rot. Bonds2

About 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 65060715) has the molecular formula C14H16F3NO2S and a molecular weight of 319.35 g/mol. Its IUPAC name is 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID65060715
Molecular FormulaC14H16F3NO2S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(C2CCCc3sccc32)C1
InChIInChI=1S/C14H16F3NO2S/c15-14(16,17)13(12(19)20)5-6-18(8-13)10-2-1-3-11-9(10)4-7-21-11/h4,7,10H,1-3,5-6,8H2,(H,19,20)
InChIKeyXKAWDSIZGDDTTC-UHFFFAOYSA-N
XLogP3.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 65060715) is 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(C2CCCc3sccc32)C1.
What is the InChIKey of 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XKAWDSIZGDDTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2S/c15-14(16,17)13(12(19)20)5-6-18(8-13)10-2-1-3-11-9(10)4-7-21-11/h4,7,10H,1-3,5-6,8H2,(H,19,20).
What are the key properties of 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 319.35 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65060715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).