2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid

C13H12F3NO3S — CID 60792039

IUPAC2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)Nc1ccccc1SCC(F)(F)F
InChIInChI=1S/C13H12F3NO3S/c14-13(15,16)6-21-10-4-2-1-3-9(10)17-11(18)7-5-8(7)12(19)20/h1-4,7-8H,5-6H2,(H,17,18)(H,19,20)
InChIKeyKQLIYRIQRMBKFL-UHFFFAOYSA-N
MW319.30 g/mol
LogP3.00
Rot. Bonds5

About 2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid

2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 60792039) has the molecular formula C13H12F3NO3S and a molecular weight of 319.30 g/mol. Its IUPAC name is 2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID60792039
Molecular FormulaC13H12F3NO3S
Molecular Weight319.30 g/mol
Exact Mass319.05
IUPAC Name2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)Nc1ccccc1SCC(F)(F)F
InChIInChI=1S/C13H12F3NO3S/c14-13(15,16)6-21-10-4-2-1-3-9(10)17-11(18)7-5-8(7)12(19)20/h1-4,7-8H,5-6H2,(H,17,18)(H,19,20)
InChIKeyKQLIYRIQRMBKFL-UHFFFAOYSA-N
XLogP3.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 60792039) is 2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1C(=O)Nc1ccccc1SCC(F)(F)F.
What is the InChIKey of 2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is KQLIYRIQRMBKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3S/c14-13(15,16)6-21-10-4-2-1-3-9(10)17-11(18)7-5-8(7)12(19)20/h1-4,7-8H,5-6H2,(H,17,18)(H,19,20).
What are the key properties of 2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 319.30 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 60792039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).