[(3S)-7-chloro-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine

C16H14ClF3N2O — CID 24985172

IUPAC[(3S)-7-chloro-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine
SMILESNC[C@H]1COc2cc(Cl)cc(-c3ccccc3C(F)(F)F)c2N1
InChIInChI=1S/C16H14ClF3N2O/c17-9-5-12(11-3-1-2-4-13(11)16(18,19)20)15-14(6-9)23-8-10(7-21)22-15/h1-6,10,22H,7-8,21H2/t10-/m0/s1
InChIKeyIIJYXOZWCQRZRC-JTQLQIEISA-N
MW342.75 g/mol
LogP4.16
Rot. Bonds2

About [(3S)-7-chloro-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine

[(3S)-7-chloro-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine (PubChem CID 24985172) has the molecular formula C16H14ClF3N2O and a molecular weight of 342.75 g/mol. Its IUPAC name is [(3S)-7-chloro-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine.

Molecular Properties

Compound Name[(3S)-7-chloro-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine
PubChem CID24985172
Molecular FormulaC16H14ClF3N2O
Molecular Weight342.75 g/mol
Exact Mass342.07
IUPAC Name[(3S)-7-chloro-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine
SMILESNC[C@H]1COc2cc(Cl)cc(-c3ccccc3C(F)(F)F)c2N1
InChIInChI=1S/C16H14ClF3N2O/c17-9-5-12(11-3-1-2-4-13(11)16(18,19)20)15-14(6-9)23-8-10(7-21)22-15/h1-6,10,22H,7-8,21H2/t10-/m0/s1
InChIKeyIIJYXOZWCQRZRC-JTQLQIEISA-N
XLogP4.16
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.75
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(3S)-7-chloro-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine with MolForge

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Related Compounds

[7-fluoro-5-[4-methyl-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine
CID 68549203
[5-(4-chloro-2-methylphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine
CID 68545178
(5-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine
CID 59185838
1-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]benzene
CID 3013906
4-chloro-2-[2-(trifluoromethyl)phenyl]benzenethiol
CID 151006940
(5-bromo-7-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine
CID 143663551
4-chloro-1-methyl-2-[2-(trifluoromethyl)phenyl]benzene
CID 134629680
[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine;hydrochloride
CID 141132370
[4-chloro-2-[2-(trifluoromethyl)phenyl]phenyl]methanol
CID 134629558
4-[5-chloro-7-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3892985
[(3S)-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 58733951
[(2R)-6-fluoro-8-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-2-yl]methanamine
CID 15940770

Frequently Asked Questions

What is the IUPAC name of [(3S)-7-chloro-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine?
The IUPAC name of [(3S)-7-chloro-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine (CID 24985172) is [(3S)-7-chloro-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine.
What is the SMILES notation for [(3S)-7-chloro-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine?
The canonical SMILES for [(3S)-7-chloro-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine is NC[C@H]1COc2cc(Cl)cc(-c3ccccc3C(F)(F)F)c2N1.
What is the InChIKey of [(3S)-7-chloro-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine?
The InChIKey is IIJYXOZWCQRZRC-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14ClF3N2O/c17-9-5-12(11-3-1-2-4-13(11)16(18,19)20)15-14(6-9)23-8-10(7-21)22-15/h1-6,10,22H,7-8,21H2/t10-/m0/s1.
What are the key properties of [(3S)-7-chloro-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine?
[(3S)-7-chloro-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine has a molecular weight of 342.75 g/mol, XLogP of 4.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-7-chloro-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine is sourced from PubChem (CID 24985172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).