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

C15H12Cl2F2N2O — CID 87495050

IUPAC[(2S)-8-(2,6-dichloro-3,5-difluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
SMILESNC[C@H]1CNc2cccc(-c3c(Cl)c(F)cc(F)c3Cl)c2O1
InChIInChI=1S/C15H12Cl2F2N2O/c16-13-9(18)4-10(19)14(17)12(13)8-2-1-3-11-15(8)22-7(5-20)6-21-11/h1-4,7,21H,5-6,20H2/t7-/m0/s1
InChIKeyBIUNQXKFJQZHRD-ZETCQYMHSA-N
MW345.18 g/mol
LogP4.07
Rot. Bonds2

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

[(2S)-8-(2,6-dichloro-3,5-difluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine (PubChem CID 87495050) has the molecular formula C15H12Cl2F2N2O and a molecular weight of 345.18 g/mol. Its IUPAC name is [(2S)-8-(2,6-dichloro-3,5-difluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine.

Molecular Properties

Compound Name[(2S)-8-(2,6-dichloro-3,5-difluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
PubChem CID87495050
Molecular FormulaC15H12Cl2F2N2O
Molecular Weight345.18 g/mol
Exact Mass344.03
IUPAC Name[(2S)-8-(2,6-dichloro-3,5-difluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
SMILESNC[C@H]1CNc2cccc(-c3c(Cl)c(F)cc(F)c3Cl)c2O1
InChIInChI=1S/C15H12Cl2F2N2O/c16-13-9(18)4-10(19)14(17)12(13)8-2-1-3-11-15(8)22-7(5-20)6-21-11/h1-4,7,21H,5-6,20H2/t7-/m0/s1
InChIKeyBIUNQXKFJQZHRD-ZETCQYMHSA-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

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 [(2S)-8-(2,6-dichloro-3,5-difluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine?
The IUPAC name of [(2S)-8-(2,6-dichloro-3,5-difluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine (CID 87495050) is [(2S)-8-(2,6-dichloro-3,5-difluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine.
What is the SMILES notation for [(2S)-8-(2,6-dichloro-3,5-difluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine?
The canonical SMILES for [(2S)-8-(2,6-dichloro-3,5-difluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine is NC[C@H]1CNc2cccc(-c3c(Cl)c(F)cc(F)c3Cl)c2O1.
What is the InChIKey of [(2S)-8-(2,6-dichloro-3,5-difluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine?
The InChIKey is BIUNQXKFJQZHRD-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H12Cl2F2N2O/c16-13-9(18)4-10(19)14(17)12(13)8-2-1-3-11-15(8)22-7(5-20)6-21-11/h1-4,7,21H,5-6,20H2/t7-/m0/s1.
What are the key properties of [(2S)-8-(2,6-dichloro-3,5-difluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine?
[(2S)-8-(2,6-dichloro-3,5-difluorophenyl)-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 [(2S)-8-(2,6-dichloro-3,5-difluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine is sourced from PubChem (CID 87495050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).