[8-(2,6-dichloro-3,5-difluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine

C15H11Cl2F3N2O — CID 87493089

IUPAC[8-(2,6-dichloro-3,5-difluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
SMILESNCC1CNc2cc(F)cc(-c3c(Cl)c(F)cc(F)c3Cl)c2O1
InChIInChI=1S/C15H11Cl2F3N2O/c16-13-9(19)3-10(20)14(17)12(13)8-1-6(18)2-11-15(8)23-7(4-21)5-22-11/h1-3,7,22H,4-5,21H2
InChIKeyYWHJFBRBLUBTOM-UHFFFAOYSA-N
MW363.17 g/mol
LogP4.21
Rot. Bonds2

About [8-(2,6-dichloro-3,5-difluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine

[8-(2,6-dichloro-3,5-difluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine (PubChem CID 87493089) has the molecular formula C15H11Cl2F3N2O and a molecular weight of 363.17 g/mol. Its IUPAC name is [8-(2,6-dichloro-3,5-difluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine.

Molecular Properties

Compound Name[8-(2,6-dichloro-3,5-difluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
PubChem CID87493089
Molecular FormulaC15H11Cl2F3N2O
Molecular Weight363.17 g/mol
Exact Mass362.02
IUPAC Name[8-(2,6-dichloro-3,5-difluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
SMILESNCC1CNc2cc(F)cc(-c3c(Cl)c(F)cc(F)c3Cl)c2O1
InChIInChI=1S/C15H11Cl2F3N2O/c16-13-9(19)3-10(20)14(17)12(13)8-1-6(18)2-11-15(8)23-7(4-21)5-22-11/h1-3,7,22H,4-5,21H2
InChIKeyYWHJFBRBLUBTOM-UHFFFAOYSA-N
XLogP4.21
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.17
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-(2,6-dichloro-3,5-difluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine?
The IUPAC name of [8-(2,6-dichloro-3,5-difluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine (CID 87493089) is [8-(2,6-dichloro-3,5-difluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine.
What is the SMILES notation for [8-(2,6-dichloro-3,5-difluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine?
The canonical SMILES for [8-(2,6-dichloro-3,5-difluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine is NCC1CNc2cc(F)cc(-c3c(Cl)c(F)cc(F)c3Cl)c2O1.
What is the InChIKey of [8-(2,6-dichloro-3,5-difluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine?
The InChIKey is YWHJFBRBLUBTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2F3N2O/c16-13-9(19)3-10(20)14(17)12(13)8-1-6(18)2-11-15(8)23-7(4-21)5-22-11/h1-3,7,22H,4-5,21H2.
What are the key properties of [8-(2,6-dichloro-3,5-difluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine?
[8-(2,6-dichloro-3,5-difluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine has a molecular weight of 363.17 g/mol, XLogP of 4.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2,6-dichloro-3,5-difluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine is sourced from PubChem (CID 87493089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).