[4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine

C15H17F3N4O — CID 166283636

IUPAC[4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine
SMILESCn1cc(CN2CCOc3cc(CN)ccc32)c(C(F)(F)F)n1
InChIInChI=1S/C15H17F3N4O/c1-21-8-11(14(20-21)15(16,17)18)9-22-4-5-23-13-6-10(7-19)2-3-12(13)22/h2-3,6,8H,4-5,7,9,19H2,1H3
InChIKeyYPKYBHJHESEDLJ-UHFFFAOYSA-N
MW326.32 g/mol
LogP2.30
Rot. Bonds3

About [4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine

[4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine (PubChem CID 166283636) has the molecular formula C15H17F3N4O and a molecular weight of 326.32 g/mol. Its IUPAC name is [4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine.

Molecular Properties

Compound Name[4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine
PubChem CID166283636
Molecular FormulaC15H17F3N4O
Molecular Weight326.32 g/mol
Exact Mass326.14
IUPAC Name[4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine
SMILESCn1cc(CN2CCOc3cc(CN)ccc32)c(C(F)(F)F)n1
InChIInChI=1S/C15H17F3N4O/c1-21-8-11(14(20-21)15(16,17)18)9-22-4-5-23-13-6-10(7-19)2-3-12(13)22/h2-3,6,8H,4-5,7,9,19H2,1H3
InChIKeyYPKYBHJHESEDLJ-UHFFFAOYSA-N
XLogP2.30
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine?
The IUPAC name of [4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine (CID 166283636) is [4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine.
What is the SMILES notation for [4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine?
The canonical SMILES for [4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine is Cn1cc(CN2CCOc3cc(CN)ccc32)c(C(F)(F)F)n1.
What is the InChIKey of [4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine?
The InChIKey is YPKYBHJHESEDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O/c1-21-8-11(14(20-21)15(16,17)18)9-22-4-5-23-13-6-10(7-19)2-3-12(13)22/h2-3,6,8H,4-5,7,9,19H2,1H3.
What are the key properties of [4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine?
[4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine has a molecular weight of 326.32 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine is sourced from PubChem (CID 166283636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).