N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide

C14H15F3N2O4 — CID 97088714

IUPACN-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESC[C@H](NC(=O)COCC(F)(F)F)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H15F3N2O4/c1-8(18-12(20)5-22-7-14(15,16)17)9-2-3-11-10(4-9)19-13(21)6-23-11/h2-4,8H,5-7H2,1H3,(H,18,20)(H,19,21)/t8-/m0/s1
InChIKeyOMQIFQXLTJUDHY-QMMMGPOBSA-N
MW332.28 g/mol
LogP1.77
Rot. Bonds5

About N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide

N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide (PubChem CID 97088714) has the molecular formula C14H15F3N2O4 and a molecular weight of 332.28 g/mol. Its IUPAC name is N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide
PubChem CID97088714
Molecular FormulaC14H15F3N2O4
Molecular Weight332.28 g/mol
Exact Mass332.10
IUPAC NameN-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESC[C@H](NC(=O)COCC(F)(F)F)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H15F3N2O4/c1-8(18-12(20)5-22-7-14(15,16)17)9-2-3-11-10(4-9)19-13(21)6-23-11/h2-4,8H,5-7H2,1H3,(H,18,20)(H,19,21)/t8-/m0/s1
InChIKeyOMQIFQXLTJUDHY-QMMMGPOBSA-N
XLogP1.77
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide with MolForge

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Related Compounds

2-(2-methoxyethoxy)-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 94022978
N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 71896042
2-methyl-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 100632647
3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride
CID 119728794
2-(4-methylphenyl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 43071969
6-[2-(2,2,2-trifluoroethoxy)acetyl]-4H-1,4-benzoxazin-3-one
CID 104932533
2-(2-methylphenyl)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 38958990
4-[3-oxo-3-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propyl]benzoic acid
CID 125150963
N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-thiophen-2-ylacetamide
CID 38960523
3-(methanesulfonamido)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide
CID 71896961
N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide
CID 166407009
2-(1,3-dioxoisoindol-2-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 43063607

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The IUPAC name of N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide (CID 97088714) is N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide.
What is the SMILES notation for N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The canonical SMILES for N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide is C[C@H](NC(=O)COCC(F)(F)F)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The InChIKey is OMQIFQXLTJUDHY-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H15F3N2O4/c1-8(18-12(20)5-22-7-14(15,16)17)9-2-3-11-10(4-9)19-13(21)6-23-11/h2-4,8H,5-7H2,1H3,(H,18,20)(H,19,21)/t8-/m0/s1.
What are the key properties of N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide?
N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide has a molecular weight of 332.28 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide is sourced from PubChem (CID 97088714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).