(4R)-4-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-1H-isochromene-7-carboxylic acid

C12H10F3NO4 — CID 167733372

IUPAC(4R)-4-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-1H-isochromene-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)COC[C@@H]2NC(=O)C(F)(F)F
InChIInChI=1S/C12H10F3NO4/c13-12(14,15)11(19)16-9-5-20-4-7-3-6(10(17)18)1-2-8(7)9/h1-3,9H,4-5H2,(H,16,19)(H,17,18)/t9-/m0/s1
InChIKeyQKUJAGICGQVTLU-VIFPVBQESA-N
MW289.21 g/mol
LogP1.63
Rot. Bonds2

About (4R)-4-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-1H-isochromene-7-carboxylic acid

(4R)-4-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-1H-isochromene-7-carboxylic acid (PubChem CID 167733372) has the molecular formula C12H10F3NO4 and a molecular weight of 289.21 g/mol. Its IUPAC name is (4R)-4-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-1H-isochromene-7-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-1H-isochromene-7-carboxylic acid
PubChem CID167733372
Molecular FormulaC12H10F3NO4
Molecular Weight289.21 g/mol
Exact Mass289.06
IUPAC Name(4R)-4-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-1H-isochromene-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)COC[C@@H]2NC(=O)C(F)(F)F
InChIInChI=1S/C12H10F3NO4/c13-12(14,15)11(19)16-9-5-20-4-7-3-6(10(17)18)1-2-8(7)9/h1-3,9H,4-5H2,(H,16,19)(H,17,18)/t9-/m0/s1
InChIKeyQKUJAGICGQVTLU-VIFPVBQESA-N
XLogP1.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-1H-isochromene-7-carboxylic acid?
The IUPAC name of (4R)-4-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-1H-isochromene-7-carboxylic acid (CID 167733372) is (4R)-4-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-1H-isochromene-7-carboxylic acid.
What is the SMILES notation for (4R)-4-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-1H-isochromene-7-carboxylic acid?
The canonical SMILES for (4R)-4-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-1H-isochromene-7-carboxylic acid is O=C(O)c1ccc2c(c1)COC[C@@H]2NC(=O)C(F)(F)F.
What is the InChIKey of (4R)-4-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-1H-isochromene-7-carboxylic acid?
The InChIKey is QKUJAGICGQVTLU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H10F3NO4/c13-12(14,15)11(19)16-9-5-20-4-7-3-6(10(17)18)1-2-8(7)9/h1-3,9H,4-5H2,(H,16,19)(H,17,18)/t9-/m0/s1.
What are the key properties of (4R)-4-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-1H-isochromene-7-carboxylic acid?
(4R)-4-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-1H-isochromene-7-carboxylic acid has a molecular weight of 289.21 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-1H-isochromene-7-carboxylic acid is sourced from PubChem (CID 167733372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).