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

C15H12Cl2F2N2O — CID 68549954

IUPAC[8-(2,6-dichloro-4-fluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
SMILESNCC1CNc2cc(F)cc(-c3c(Cl)cc(F)cc3Cl)c2O1
InChIInChI=1S/C15H12Cl2F2N2O/c16-11-2-8(19)3-12(17)14(11)10-1-7(18)4-13-15(10)22-9(5-20)6-21-13/h1-4,9,21H,5-6,20H2
InChIKeyQIUXTXUCVWHEHA-UHFFFAOYSA-N
MW345.18 g/mol
LogP4.07
Rot. Bonds2

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

[8-(2,6-dichloro-4-fluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine (PubChem CID 68549954) has the molecular formula C15H12Cl2F2N2O and a molecular weight of 345.18 g/mol. Its IUPAC name is [8-(2,6-dichloro-4-fluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine.

Molecular Properties

Compound Name[8-(2,6-dichloro-4-fluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
PubChem CID68549954
Molecular FormulaC15H12Cl2F2N2O
Molecular Weight345.18 g/mol
Exact Mass344.03
IUPAC Name[8-(2,6-dichloro-4-fluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
SMILESNCC1CNc2cc(F)cc(-c3c(Cl)cc(F)cc3Cl)c2O1
InChIInChI=1S/C15H12Cl2F2N2O/c16-11-2-8(19)3-12(17)14(11)10-1-7(18)4-13-15(10)22-9(5-20)6-21-13/h1-4,9,21H,5-6,20H2
InChIKeyQIUXTXUCVWHEHA-UHFFFAOYSA-N
XLogP4.07
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [8-(2,6-dichloro-4-fluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [8-(2,6-dichloro-4-fluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine?
The IUPAC name of [8-(2,6-dichloro-4-fluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine (CID 68549954) is [8-(2,6-dichloro-4-fluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine.
What is the SMILES notation for [8-(2,6-dichloro-4-fluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine?
The canonical SMILES for [8-(2,6-dichloro-4-fluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine is NCC1CNc2cc(F)cc(-c3c(Cl)cc(F)cc3Cl)c2O1.
What is the InChIKey of [8-(2,6-dichloro-4-fluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine?
The InChIKey is QIUXTXUCVWHEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2F2N2O/c16-11-2-8(19)3-12(17)14(11)10-1-7(18)4-13-15(10)22-9(5-20)6-21-13/h1-4,9,21H,5-6,20H2.
What are the key properties of [8-(2,6-dichloro-4-fluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine?
[8-(2,6-dichloro-4-fluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine has a molecular weight of 345.18 g/mol, XLogP of 4.07, 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-4-fluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine is sourced from PubChem (CID 68549954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).