7-nitro-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine

C10H9F3N2O3 — CID 16659312

IUPAC7-nitro-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine
SMILESO=[N+]([O-])c1ccc2c(c1)OCCN2CC(F)(F)F
InChIInChI=1S/C10H9F3N2O3/c11-10(12,13)6-14-3-4-18-9-5-7(15(16)17)1-2-8(9)14/h1-2,5H,3-4,6H2
InChIKeyOZDHJDLQBODLHU-UHFFFAOYSA-N
MW262.19 g/mol
LogP2.36
Rot. Bonds2

About 7-nitro-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine

7-nitro-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 16659312) has the molecular formula C10H9F3N2O3 and a molecular weight of 262.19 g/mol. Its IUPAC name is 7-nitro-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name7-nitro-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID16659312
Molecular FormulaC10H9F3N2O3
Molecular Weight262.19 g/mol
Exact Mass262.06
IUPAC Name7-nitro-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine
SMILESO=[N+]([O-])c1ccc2c(c1)OCCN2CC(F)(F)F
InChIInChI=1S/C10H9F3N2O3/c11-10(12,13)6-14-3-4-18-9-5-7(15(16)17)1-2-8(9)14/h1-2,5H,3-4,6H2
InChIKeyOZDHJDLQBODLHU-UHFFFAOYSA-N
XLogP2.36
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl methanesulfinate
CID 118889025
ethane;4-[(1-methylpiperidin-4-yl)methyl]-7-nitro-2,3-dihydro-1,4-benzoxazine;2-methylpropane
CID 172622661
2-chloro-1-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880548
N-methyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine
CID 143919927
tert-butyl N-[2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]carbamate
CID 174735072
4-methyl-8-nitro-2,3-dihydro-1,4-benzoxazepin-5-one
CID 67263378
4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine
CID 23729170
9-nitro-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine
CID 15048231
7-nitro-4,10-dioxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 134327645
10-nitro-2,3,4,5,6,7-hexahydro-1,8-benzodioxecine
CID 15048232
29-nitro-2,5,8,11,14,17,20,23,26-nonaoxabicyclo[25.4.0]hentriaconta-1(27),28,30-triene
CID 14294030
4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 33449280

Frequently Asked Questions

What is the IUPAC name of 7-nitro-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 7-nitro-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine (CID 16659312) is 7-nitro-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 7-nitro-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 7-nitro-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine is O=[N+]([O-])c1ccc2c(c1)OCCN2CC(F)(F)F.
What is the InChIKey of 7-nitro-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is OZDHJDLQBODLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O3/c11-10(12,13)6-14-3-4-18-9-5-7(15(16)17)1-2-8(9)14/h1-2,5H,3-4,6H2.
What are the key properties of 7-nitro-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine?
7-nitro-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 262.19 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 16659312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).