2-[[4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]sulfanyl]acetic acid

C12H10F3NO4S — CID 95966728

IUPAC2-[[4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1ccc2c(c1)N(C(=O)C(F)(F)F)CCO2
InChIInChI=1S/C12H10F3NO4S/c13-12(14,15)11(19)16-3-4-20-9-2-1-7(5-8(9)16)21-6-10(17)18/h1-2,5H,3-4,6H2,(H,17,18)
InChIKeyPLNVDQCWIFJRQV-UHFFFAOYSA-N
MW321.28 g/mol
LogP2.15
Rot. Bonds3

About 2-[[4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]sulfanyl]acetic acid

2-[[4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]sulfanyl]acetic acid (PubChem CID 95966728) has the molecular formula C12H10F3NO4S and a molecular weight of 321.28 g/mol. Its IUPAC name is 2-[[4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]sulfanyl]acetic acid
PubChem CID95966728
Molecular FormulaC12H10F3NO4S
Molecular Weight321.28 g/mol
Exact Mass321.03
IUPAC Name2-[[4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1ccc2c(c1)N(C(=O)C(F)(F)F)CCO2
InChIInChI=1S/C12H10F3NO4S/c13-12(14,15)11(19)16-3-4-20-9-2-1-7(5-8(9)16)21-6-10(17)18/h1-2,5H,3-4,6H2,(H,17,18)
InChIKeyPLNVDQCWIFJRQV-UHFFFAOYSA-N
XLogP2.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]sulfanyl]acetic acid (CID 95966728) is 2-[[4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]sulfanyl]acetic acid is O=C(O)CSc1ccc2c(c1)N(C(=O)C(F)(F)F)CCO2.
What is the InChIKey of 2-[[4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]sulfanyl]acetic acid?
The InChIKey is PLNVDQCWIFJRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO4S/c13-12(14,15)11(19)16-3-4-20-9-2-1-7(5-8(9)16)21-6-10(17)18/h1-2,5H,3-4,6H2,(H,17,18).
What are the key properties of 2-[[4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]sulfanyl]acetic acid?
2-[[4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]sulfanyl]acetic acid has a molecular weight of 321.28 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]sulfanyl]acetic acid is sourced from PubChem (CID 95966728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).