[(2R)-8-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine

C16H13Cl2F3N2O2 — CID 68549155

IUPAC[(2R)-8-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
SMILESNC[C@@H]1CNc2cccc(-c3c(Cl)cc(OC(F)(F)F)cc3Cl)c2O1
InChIInChI=1S/C16H13Cl2F3N2O2/c17-11-4-8(25-16(19,20)21)5-12(18)14(11)10-2-1-3-13-15(10)24-9(6-22)7-23-13/h1-5,9,23H,6-7,22H2/t9-/m1/s1
InChIKeyXZZMMTHHHJNNJP-SECBINFHSA-N
MW393.19 g/mol
LogP4.69
Rot. Bonds3

About [(2R)-8-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine

[(2R)-8-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine (PubChem CID 68549155) has the molecular formula C16H13Cl2F3N2O2 and a molecular weight of 393.19 g/mol. Its IUPAC name is [(2R)-8-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine.

Molecular Properties

Compound Name[(2R)-8-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
PubChem CID68549155
Molecular FormulaC16H13Cl2F3N2O2
Molecular Weight393.19 g/mol
Exact Mass392.03
IUPAC Name[(2R)-8-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
SMILESNC[C@@H]1CNc2cccc(-c3c(Cl)cc(OC(F)(F)F)cc3Cl)c2O1
InChIInChI=1S/C16H13Cl2F3N2O2/c17-11-4-8(25-16(19,20)21)5-12(18)14(11)10-2-1-3-13-15(10)24-9(6-22)7-23-13/h1-5,9,23H,6-7,22H2/t9-/m1/s1
InChIKeyXZZMMTHHHJNNJP-SECBINFHSA-N
XLogP4.69
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.19
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-8-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine?
The IUPAC name of [(2R)-8-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine (CID 68549155) is [(2R)-8-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine.
What is the SMILES notation for [(2R)-8-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine?
The canonical SMILES for [(2R)-8-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine is NC[C@@H]1CNc2cccc(-c3c(Cl)cc(OC(F)(F)F)cc3Cl)c2O1.
What is the InChIKey of [(2R)-8-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine?
The InChIKey is XZZMMTHHHJNNJP-SECBINFHSA-N. The full InChI is InChI=1S/C16H13Cl2F3N2O2/c17-11-4-8(25-16(19,20)21)5-12(18)14(11)10-2-1-3-13-15(10)24-9(6-22)7-23-13/h1-5,9,23H,6-7,22H2/t9-/m1/s1.
What are the key properties of [(2R)-8-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine?
[(2R)-8-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine has a molecular weight of 393.19 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-8-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine is sourced from PubChem (CID 68549155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).