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

C15H13ClF2N2O — CID 68550001

IUPAC[(2S)-8-(2-chloro-6-fluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
SMILESNC[C@H]1CNc2cc(F)cc(-c3c(F)cccc3Cl)c2O1
InChIInChI=1S/C15H13ClF2N2O/c16-11-2-1-3-12(18)14(11)10-4-8(17)5-13-15(10)21-9(6-19)7-20-13/h1-5,9,20H,6-7,19H2/t9-/m0/s1
InChIKeyVJXVOLFYSVQQNG-VIFPVBQESA-N
MW310.73 g/mol
LogP3.42
Rot. Bonds2

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

[(2S)-8-(2-chloro-6-fluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine (PubChem CID 68550001) has the molecular formula C15H13ClF2N2O and a molecular weight of 310.73 g/mol. Its IUPAC name is [(2S)-8-(2-chloro-6-fluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine.

Molecular Properties

Compound Name[(2S)-8-(2-chloro-6-fluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
PubChem CID68550001
Molecular FormulaC15H13ClF2N2O
Molecular Weight310.73 g/mol
Exact Mass310.07
IUPAC Name[(2S)-8-(2-chloro-6-fluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
SMILESNC[C@H]1CNc2cc(F)cc(-c3c(F)cccc3Cl)c2O1
InChIInChI=1S/C15H13ClF2N2O/c16-11-2-1-3-12(18)14(11)10-4-8(17)5-13-15(10)21-9(6-19)7-20-13/h1-5,9,20H,6-7,19H2/t9-/m0/s1
InChIKeyVJXVOLFYSVQQNG-VIFPVBQESA-N
XLogP3.42
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.73
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-8-(2-chloro-6-fluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine?
The IUPAC name of [(2S)-8-(2-chloro-6-fluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine (CID 68550001) is [(2S)-8-(2-chloro-6-fluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine.
What is the SMILES notation for [(2S)-8-(2-chloro-6-fluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine?
The canonical SMILES for [(2S)-8-(2-chloro-6-fluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine is NC[C@H]1CNc2cc(F)cc(-c3c(F)cccc3Cl)c2O1.
What is the InChIKey of [(2S)-8-(2-chloro-6-fluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine?
The InChIKey is VJXVOLFYSVQQNG-VIFPVBQESA-N. The full InChI is InChI=1S/C15H13ClF2N2O/c16-11-2-1-3-12(18)14(11)10-4-8(17)5-13-15(10)21-9(6-19)7-20-13/h1-5,9,20H,6-7,19H2/t9-/m0/s1.
What are the key properties of [(2S)-8-(2-chloro-6-fluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine?
[(2S)-8-(2-chloro-6-fluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine has a molecular weight of 310.73 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-8-(2-chloro-6-fluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine is sourced from PubChem (CID 68550001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).