4-[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]thiophene-2-carboxylic acid

C13H10F3NO2S — CID 66512662

IUPAC4-[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]thiophene-2-carboxylic acid
SMILESN[C@H](c1ccc(-c2csc(C(=O)O)c2)cc1)C(F)(F)F
InChIInChI=1S/C13H10F3NO2S/c14-13(15,16)11(17)8-3-1-7(2-4-8)9-5-10(12(18)19)20-6-9/h1-6,11H,17H2,(H,18,19)/t11-/m1/s1
InChIKeyOTBRTXNBCINJKH-LLVKDONJSA-N
MW301.29 g/mol
LogP3.68
Rot. Bonds3

About 4-[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]thiophene-2-carboxylic acid

4-[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]thiophene-2-carboxylic acid (PubChem CID 66512662) has the molecular formula C13H10F3NO2S and a molecular weight of 301.29 g/mol. Its IUPAC name is 4-[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]thiophene-2-carboxylic acid
PubChem CID66512662
Molecular FormulaC13H10F3NO2S
Molecular Weight301.29 g/mol
Exact Mass301.04
IUPAC Name4-[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]thiophene-2-carboxylic acid
SMILESN[C@H](c1ccc(-c2csc(C(=O)O)c2)cc1)C(F)(F)F
InChIInChI=1S/C13H10F3NO2S/c14-13(15,16)11(17)8-3-1-7(2-4-8)9-5-10(12(18)19)20-6-9/h1-6,11H,17H2,(H,18,19)/t11-/m1/s1
InChIKeyOTBRTXNBCINJKH-LLVKDONJSA-N
XLogP3.68
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]thiophene-2-carboxylic acid (CID 66512662) is 4-[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]thiophene-2-carboxylic acid is N[C@H](c1ccc(-c2csc(C(=O)O)c2)cc1)C(F)(F)F.
What is the InChIKey of 4-[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]thiophene-2-carboxylic acid?
The InChIKey is OTBRTXNBCINJKH-LLVKDONJSA-N. The full InChI is InChI=1S/C13H10F3NO2S/c14-13(15,16)11(17)8-3-1-7(2-4-8)9-5-10(12(18)19)20-6-9/h1-6,11H,17H2,(H,18,19)/t11-/m1/s1.
What are the key properties of 4-[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]thiophene-2-carboxylic acid?
4-[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]thiophene-2-carboxylic acid has a molecular weight of 301.29 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 66512662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).