[8-[4-methyl-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine

C17H17F3N2O — CID 68553629

IUPAC[8-[4-methyl-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
SMILESCc1ccc(-c2cccc3c2OC(CN)CN3)c(C(F)(F)F)c1
InChIInChI=1S/C17H17F3N2O/c1-10-5-6-12(14(7-10)17(18,19)20)13-3-2-4-15-16(13)23-11(8-21)9-22-15/h2-7,11,22H,8-9,21H2,1H3
InChIKeyWFFRGFUMHTZNEL-UHFFFAOYSA-N
MW322.33 g/mol
LogP3.81
Rot. Bonds2

About [8-[4-methyl-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine

[8-[4-methyl-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine (PubChem CID 68553629) has the molecular formula C17H17F3N2O and a molecular weight of 322.33 g/mol. Its IUPAC name is [8-[4-methyl-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine.

Molecular Properties

Compound Name[8-[4-methyl-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
PubChem CID68553629
Molecular FormulaC17H17F3N2O
Molecular Weight322.33 g/mol
Exact Mass322.13
IUPAC Name[8-[4-methyl-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
SMILESCc1ccc(-c2cccc3c2OC(CN)CN3)c(C(F)(F)F)c1
InChIInChI=1S/C17H17F3N2O/c1-10-5-6-12(14(7-10)17(18,19)20)13-3-2-4-15-16(13)23-11(8-21)9-22-15/h2-7,11,22H,8-9,21H2,1H3
InChIKeyWFFRGFUMHTZNEL-UHFFFAOYSA-N
XLogP3.81
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [8-[4-methyl-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine?
The IUPAC name of [8-[4-methyl-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine (CID 68553629) is [8-[4-methyl-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine.
What is the SMILES notation for [8-[4-methyl-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine?
The canonical SMILES for [8-[4-methyl-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine is Cc1ccc(-c2cccc3c2OC(CN)CN3)c(C(F)(F)F)c1.
What is the InChIKey of [8-[4-methyl-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine?
The InChIKey is WFFRGFUMHTZNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O/c1-10-5-6-12(14(7-10)17(18,19)20)13-3-2-4-15-16(13)23-11(8-21)9-22-15/h2-7,11,22H,8-9,21H2,1H3.
What are the key properties of [8-[4-methyl-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine?
[8-[4-methyl-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine has a molecular weight of 322.33 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[4-methyl-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine is sourced from PubChem (CID 68553629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).