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

C17H16F4N2O — CID 68549203

IUPAC[7-fluoro-5-[4-methyl-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine
SMILESCc1ccc(-c2cc(F)cc3c2NC(CN)CO3)c(C(F)(F)F)c1
InChIInChI=1S/C17H16F4N2O/c1-9-2-3-12(14(4-9)17(19,20)21)13-5-10(18)6-15-16(13)23-11(7-22)8-24-15/h2-6,11,23H,7-8,22H2,1H3
InChIKeyMKRHSOQRIXUFJY-UHFFFAOYSA-N
MW340.32 g/mol
LogP3.95
Rot. Bonds2

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

[7-fluoro-5-[4-methyl-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine (PubChem CID 68549203) has the molecular formula C17H16F4N2O and a molecular weight of 340.32 g/mol. Its IUPAC name is [7-fluoro-5-[4-methyl-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine.

Molecular Properties

Compound Name[7-fluoro-5-[4-methyl-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine
PubChem CID68549203
Molecular FormulaC17H16F4N2O
Molecular Weight340.32 g/mol
Exact Mass340.12
IUPAC Name[7-fluoro-5-[4-methyl-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine
SMILESCc1ccc(-c2cc(F)cc3c2NC(CN)CO3)c(C(F)(F)F)c1
InChIInChI=1S/C17H16F4N2O/c1-9-2-3-12(14(4-9)17(19,20)21)13-5-10(18)6-15-16(13)23-11(7-22)8-24-15/h2-6,11,23H,7-8,22H2,1H3
InChIKeyMKRHSOQRIXUFJY-UHFFFAOYSA-N
XLogP3.95
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [7-fluoro-5-[4-methyl-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine?
The IUPAC name of [7-fluoro-5-[4-methyl-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine (CID 68549203) is [7-fluoro-5-[4-methyl-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine.
What is the SMILES notation for [7-fluoro-5-[4-methyl-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine?
The canonical SMILES for [7-fluoro-5-[4-methyl-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine is Cc1ccc(-c2cc(F)cc3c2NC(CN)CO3)c(C(F)(F)F)c1.
What is the InChIKey of [7-fluoro-5-[4-methyl-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine?
The InChIKey is MKRHSOQRIXUFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N2O/c1-9-2-3-12(14(4-9)17(19,20)21)13-5-10(18)6-15-16(13)23-11(7-22)8-24-15/h2-6,11,23H,7-8,22H2,1H3.
What are the key properties of [7-fluoro-5-[4-methyl-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine?
[7-fluoro-5-[4-methyl-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine has a molecular weight of 340.32 g/mol, XLogP of 3.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-fluoro-5-[4-methyl-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine is sourced from PubChem (CID 68549203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).