4-[2-(aminomethyl)-3,3,3-trifluoropropyl]-1,4-benzoxazin-3-one

C12H13F3N2O2 — CID 103366524

IUPAC4-[2-(aminomethyl)-3,3,3-trifluoropropyl]-1,4-benzoxazin-3-one
SMILESNCC(CN1C(=O)COc2ccccc21)C(F)(F)F
InChIInChI=1S/C12H13F3N2O2/c13-12(14,15)8(5-16)6-17-9-3-1-2-4-10(9)19-7-11(17)18/h1-4,8H,5-7,16H2
InChIKeyJVYZDEAZFZZWMO-UHFFFAOYSA-N
MW274.24 g/mol
LogP1.55
Rot. Bonds3

About 4-[2-(aminomethyl)-3,3,3-trifluoropropyl]-1,4-benzoxazin-3-one

4-[2-(aminomethyl)-3,3,3-trifluoropropyl]-1,4-benzoxazin-3-one (PubChem CID 103366524) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-3,3,3-trifluoropropyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-(aminomethyl)-3,3,3-trifluoropropyl]-1,4-benzoxazin-3-one
PubChem CID103366524
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name4-[2-(aminomethyl)-3,3,3-trifluoropropyl]-1,4-benzoxazin-3-one
SMILESNCC(CN1C(=O)COc2ccccc21)C(F)(F)F
InChIInChI=1S/C12H13F3N2O2/c13-12(14,15)8(5-16)6-17-9-3-1-2-4-10(9)19-7-11(17)18/h1-4,8H,5-7,16H2
InChIKeyJVYZDEAZFZZWMO-UHFFFAOYSA-N
XLogP1.55
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-amino-2-ethoxypropyl)-1,4-benzoxazin-3-one
CID 63072172
potassium trifluoro-[(3-oxo-1,4-benzoxazin-4-yl)methyl]boranuide
CID 55234588
4-(2-cyclopentyl-2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 104753134
4-[[3-(aminomethyl)phenyl]methyl]-1,4-benzoxazin-3-one
CID 18071020
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222
4-[3-(4-butylpiperidin-1-yl)-2-fluoropropyl]-1,4-benzoxazin-3-one
CID 68911253
N-[(2S)-1-aminopropan-2-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride
CID 120504850
4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
CID 62229355
4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one
CID 117007291
4-[(4-phenylpiperazin-1-yl)methyl]-1,4-benzoxazin-3-one
CID 2729860
2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
CID 18144949
2-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 114992061

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-3,3,3-trifluoropropyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-(aminomethyl)-3,3,3-trifluoropropyl]-1,4-benzoxazin-3-one (CID 103366524) is 4-[2-(aminomethyl)-3,3,3-trifluoropropyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-(aminomethyl)-3,3,3-trifluoropropyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-(aminomethyl)-3,3,3-trifluoropropyl]-1,4-benzoxazin-3-one is NCC(CN1C(=O)COc2ccccc21)C(F)(F)F.
What is the InChIKey of 4-[2-(aminomethyl)-3,3,3-trifluoropropyl]-1,4-benzoxazin-3-one?
The InChIKey is JVYZDEAZFZZWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c13-12(14,15)8(5-16)6-17-9-3-1-2-4-10(9)19-7-11(17)18/h1-4,8H,5-7,16H2.
What are the key properties of 4-[2-(aminomethyl)-3,3,3-trifluoropropyl]-1,4-benzoxazin-3-one?
4-[2-(aminomethyl)-3,3,3-trifluoropropyl]-1,4-benzoxazin-3-one has a molecular weight of 274.24 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-3,3,3-trifluoropropyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 103366524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).