7-nitro-4-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-benzoxazin-3-one

C17H13F3N2O4 — CID 170748009

IUPAC7-nitro-4-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-benzoxazin-3-one
SMILESCC(c1cccc(C(F)(F)F)c1)N1C(=O)COc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H13F3N2O4/c1-10(11-3-2-4-12(7-11)17(18,19)20)21-14-6-5-13(22(24)25)8-15(14)26-9-16(21)23/h2-8,10H,9H2,1H3
InChIKeyLCBMWEPABYSMGW-UHFFFAOYSA-N
MW366.30 g/mol
LogP4.10
Rot. Bonds3

About 7-nitro-4-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-benzoxazin-3-one

7-nitro-4-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-benzoxazin-3-one (PubChem CID 170748009) has the molecular formula C17H13F3N2O4 and a molecular weight of 366.30 g/mol. Its IUPAC name is 7-nitro-4-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-nitro-4-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-benzoxazin-3-one
PubChem CID170748009
Molecular FormulaC17H13F3N2O4
Molecular Weight366.30 g/mol
Exact Mass366.08
IUPAC Name7-nitro-4-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-benzoxazin-3-one
SMILESCC(c1cccc(C(F)(F)F)c1)N1C(=O)COc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H13F3N2O4/c1-10(11-3-2-4-12(7-11)17(18,19)20)21-14-6-5-13(22(24)25)8-15(14)26-9-16(21)23/h2-8,10H,9H2,1H3
InChIKeyLCBMWEPABYSMGW-UHFFFAOYSA-N
XLogP4.10
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-nitro-1-[1-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroquinolin-2-one
CID 170748345
2-(7-nitro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 82142713
4-nitro-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]iminomethyl]phenolate
CID 7610586
N-cyclopropyl-2-(5-nitro-2-oxo-1-pyridinyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 55665423
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
3-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 112764046
4-methyl-8-nitro-5H-1,4-benzoxazepin-3-one
CID 175121181
N,N-dimethyl-4-[(1S)-1-(3-nitrophenyl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 97088911
1-methyl-1-[1-(3-nitrophenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 42952618
2-methyl-9-nitro-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one
CID 71520775
(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(1S)-1-(3-nitrophenyl)ethyl]-1,3-thiazolidin-4-one
CID 9353896
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530

Frequently Asked Questions

What is the IUPAC name of 7-nitro-4-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 7-nitro-4-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-benzoxazin-3-one (CID 170748009) is 7-nitro-4-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-nitro-4-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 7-nitro-4-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-benzoxazin-3-one is CC(c1cccc(C(F)(F)F)c1)N1C(=O)COc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 7-nitro-4-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-benzoxazin-3-one?
The InChIKey is LCBMWEPABYSMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O4/c1-10(11-3-2-4-12(7-11)17(18,19)20)21-14-6-5-13(22(24)25)8-15(14)26-9-16(21)23/h2-8,10H,9H2,1H3.
What are the key properties of 7-nitro-4-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-benzoxazin-3-one?
7-nitro-4-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-benzoxazin-3-one has a molecular weight of 366.30 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-4-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 170748009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).