(8-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid

C16H12ClF3N2O4 — CID 56587864

IUPAC(8-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccn1)N1CCOc2c(Cl)cccc21
InChIInChI=1S/C14H11ClN2O2.C2HF3O2/c15-10-4-3-6-12-13(10)19-9-8-17(12)14(18)11-5-1-2-7-16-11;3-2(4,5)1(6)7/h1-7H,8-9H2;(H,6,7)
InChIKeyJVHIMRLOTYRGMQ-UHFFFAOYSA-N
MW388.73 g/mol
LogP3.41
Rot. Bonds1

About (8-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid

(8-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 56587864) has the molecular formula C16H12ClF3N2O4 and a molecular weight of 388.73 g/mol. Its IUPAC name is (8-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(8-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID56587864
Molecular FormulaC16H12ClF3N2O4
Molecular Weight388.73 g/mol
Exact Mass388.04
IUPAC Name(8-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccn1)N1CCOc2c(Cl)cccc21
InChIInChI=1S/C14H11ClN2O2.C2HF3O2/c15-10-4-3-6-12-13(10)19-9-8-17(12)14(18)11-5-1-2-7-16-11;3-2(4,5)1(6)7/h1-7H,8-9H2;(H,6,7)
InChIKeyJVHIMRLOTYRGMQ-UHFFFAOYSA-N
XLogP3.41
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.73
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (8-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 56587864) is (8-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (8-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (8-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccccn1)N1CCOc2c(Cl)cccc21.
What is the InChIKey of (8-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is JVHIMRLOTYRGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O2.C2HF3O2/c15-10-4-3-6-12-13(10)19-9-8-17(12)14(18)11-5-1-2-7-16-11;3-2(4,5)1(6)7/h1-7H,8-9H2;(H,6,7).
What are the key properties of (8-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
(8-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 388.73 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56587864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).