5-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]furan-2-carboxylic acid

C13H10F3NO3S — CID 43251122

IUPAC5-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]furan-2-carboxylic acid
SMILESNc1cc(C(F)(F)F)ccc1SCc1ccc(C(=O)O)o1
InChIInChI=1S/C13H10F3NO3S/c14-13(15,16)7-1-4-11(9(17)5-7)21-6-8-2-3-10(20-8)12(18)19/h1-5H,6,17H2,(H,18,19)
InChIKeyLHBDXFJKYQDEGX-UHFFFAOYSA-N
MW317.29 g/mol
LogP3.87
Rot. Bonds4

About 5-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]furan-2-carboxylic acid

5-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]furan-2-carboxylic acid (PubChem CID 43251122) has the molecular formula C13H10F3NO3S and a molecular weight of 317.29 g/mol. Its IUPAC name is 5-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]furan-2-carboxylic acid
PubChem CID43251122
Molecular FormulaC13H10F3NO3S
Molecular Weight317.29 g/mol
Exact Mass317.03
IUPAC Name5-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]furan-2-carboxylic acid
SMILESNc1cc(C(F)(F)F)ccc1SCc1ccc(C(=O)O)o1
InChIInChI=1S/C13H10F3NO3S/c14-13(15,16)7-1-4-11(9(17)5-7)21-6-8-2-3-10(20-8)12(18)19/h1-5H,6,17H2,(H,18,19)
InChIKeyLHBDXFJKYQDEGX-UHFFFAOYSA-N
XLogP3.87
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]furan-2-carboxylic acid (CID 43251122) is 5-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]furan-2-carboxylic acid is Nc1cc(C(F)(F)F)ccc1SCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is LHBDXFJKYQDEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3S/c14-13(15,16)7-1-4-11(9(17)5-7)21-6-8-2-3-10(20-8)12(18)19/h1-5H,6,17H2,(H,18,19).
What are the key properties of 5-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]furan-2-carboxylic acid?
5-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]furan-2-carboxylic acid has a molecular weight of 317.29 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 43251122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).