5-[propan-2-yl(2,2,2-trifluoroethyl)amino]furan-2-carboxylic acid

C10H12F3NO3 — CID 62206730

IUPAC5-[propan-2-yl(2,2,2-trifluoroethyl)amino]furan-2-carboxylic acid
SMILESCC(C)N(CC(F)(F)F)c1ccc(C(=O)O)o1
InChIInChI=1S/C10H12F3NO3/c1-6(2)14(5-10(11,12)13)8-4-3-7(17-8)9(15)16/h3-4,6H,5H2,1-2H3,(H,15,16)
InChIKeyPDHKCAJXRNBAIM-UHFFFAOYSA-N
MW251.20 g/mol
LogP2.75
Rot. Bonds4

About 5-[propan-2-yl(2,2,2-trifluoroethyl)amino]furan-2-carboxylic acid

5-[propan-2-yl(2,2,2-trifluoroethyl)amino]furan-2-carboxylic acid (PubChem CID 62206730) has the molecular formula C10H12F3NO3 and a molecular weight of 251.20 g/mol. Its IUPAC name is 5-[propan-2-yl(2,2,2-trifluoroethyl)amino]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[propan-2-yl(2,2,2-trifluoroethyl)amino]furan-2-carboxylic acid
PubChem CID62206730
Molecular FormulaC10H12F3NO3
Molecular Weight251.20 g/mol
Exact Mass251.08
IUPAC Name5-[propan-2-yl(2,2,2-trifluoroethyl)amino]furan-2-carboxylic acid
SMILESCC(C)N(CC(F)(F)F)c1ccc(C(=O)O)o1
InChIInChI=1S/C10H12F3NO3/c1-6(2)14(5-10(11,12)13)8-4-3-7(17-8)9(15)16/h3-4,6H,5H2,1-2H3,(H,15,16)
InChIKeyPDHKCAJXRNBAIM-UHFFFAOYSA-N
XLogP2.75
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[propan-2-yl(2,2,2-trifluoroethyl)amino]furan-2-carboxylic acid?
The IUPAC name of 5-[propan-2-yl(2,2,2-trifluoroethyl)amino]furan-2-carboxylic acid (CID 62206730) is 5-[propan-2-yl(2,2,2-trifluoroethyl)amino]furan-2-carboxylic acid.
What is the SMILES notation for 5-[propan-2-yl(2,2,2-trifluoroethyl)amino]furan-2-carboxylic acid?
The canonical SMILES for 5-[propan-2-yl(2,2,2-trifluoroethyl)amino]furan-2-carboxylic acid is CC(C)N(CC(F)(F)F)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[propan-2-yl(2,2,2-trifluoroethyl)amino]furan-2-carboxylic acid?
The InChIKey is PDHKCAJXRNBAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO3/c1-6(2)14(5-10(11,12)13)8-4-3-7(17-8)9(15)16/h3-4,6H,5H2,1-2H3,(H,15,16).
What are the key properties of 5-[propan-2-yl(2,2,2-trifluoroethyl)amino]furan-2-carboxylic acid?
5-[propan-2-yl(2,2,2-trifluoroethyl)amino]furan-2-carboxylic acid has a molecular weight of 251.20 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[propan-2-yl(2,2,2-trifluoroethyl)amino]furan-2-carboxylic acid is sourced from PubChem (CID 62206730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).