6-(1-amino-2,2,2-trifluoroethyl)-4-propyl-1,4-benzoxazin-3-one

C13H15F3N2O2 — CID 82028356

IUPAC6-(1-amino-2,2,2-trifluoroethyl)-4-propyl-1,4-benzoxazin-3-one
SMILESCCCN1C(=O)COc2ccc(C(N)C(F)(F)F)cc21
InChIInChI=1S/C13H15F3N2O2/c1-2-5-18-9-6-8(12(17)13(14,15)16)3-4-10(9)20-7-11(18)19/h3-4,6,12H,2,5,7,17H2,1H3
InChIKeyBEWANTVBFGBTBG-UHFFFAOYSA-N
MW288.27 g/mol
LogP2.38
Rot. Bonds3

About 6-(1-amino-2,2,2-trifluoroethyl)-4-propyl-1,4-benzoxazin-3-one

6-(1-amino-2,2,2-trifluoroethyl)-4-propyl-1,4-benzoxazin-3-one (PubChem CID 82028356) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is 6-(1-amino-2,2,2-trifluoroethyl)-4-propyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1-amino-2,2,2-trifluoroethyl)-4-propyl-1,4-benzoxazin-3-one
PubChem CID82028356
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Name6-(1-amino-2,2,2-trifluoroethyl)-4-propyl-1,4-benzoxazin-3-one
SMILESCCCN1C(=O)COc2ccc(C(N)C(F)(F)F)cc21
InChIInChI=1S/C13H15F3N2O2/c1-2-5-18-9-6-8(12(17)13(14,15)16)3-4-10(9)20-7-11(18)19/h3-4,6,12H,2,5,7,17H2,1H3
InChIKeyBEWANTVBFGBTBG-UHFFFAOYSA-N
XLogP2.38
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(1-aminopropyl)-4-pentyl-1,4-benzoxazin-3-one
CID 82025924
6-(1-amino-2,2-dimethylpropyl)-4-(2-methylpropyl)-1,4-benzoxazin-3-one
CID 82028418
6-bromo-4-propyl-1,4-benzoxazin-3-one
CID 70699818
3-oxo-4-propyl-1,4-benzoxazine-6-sulfonyl chloride
CID 82025528
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222
6-(1-aminobutyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one
CID 82028450
6-amino-4-heptyl-1,4-benzoxazin-3-one
CID 43479486
6-(1-amino-2-methoxyethyl)-4-(methoxymethyl)-1,4-benzoxazin-3-one
CID 82028432
6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one
CID 116855498
7-(1-aminoethyl)-5-butyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 117100046
6-(dimethylsulfamoylamino)-3-oxo-4-propyl-1,4-benzoxazine
CID 110504184
4-(2-aminoethyl)-6-methyl-1,4-benzoxazin-3-one
CID 82142296

Frequently Asked Questions

What is the IUPAC name of 6-(1-amino-2,2,2-trifluoroethyl)-4-propyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1-amino-2,2,2-trifluoroethyl)-4-propyl-1,4-benzoxazin-3-one (CID 82028356) is 6-(1-amino-2,2,2-trifluoroethyl)-4-propyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1-amino-2,2,2-trifluoroethyl)-4-propyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1-amino-2,2,2-trifluoroethyl)-4-propyl-1,4-benzoxazin-3-one is CCCN1C(=O)COc2ccc(C(N)C(F)(F)F)cc21.
What is the InChIKey of 6-(1-amino-2,2,2-trifluoroethyl)-4-propyl-1,4-benzoxazin-3-one?
The InChIKey is BEWANTVBFGBTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2/c1-2-5-18-9-6-8(12(17)13(14,15)16)3-4-10(9)20-7-11(18)19/h3-4,6,12H,2,5,7,17H2,1H3.
What are the key properties of 6-(1-amino-2,2,2-trifluoroethyl)-4-propyl-1,4-benzoxazin-3-one?
6-(1-amino-2,2,2-trifluoroethyl)-4-propyl-1,4-benzoxazin-3-one has a molecular weight of 288.27 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-amino-2,2,2-trifluoroethyl)-4-propyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82028356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).