N-methoxy-2,6-dinitro-N-prop-2-enyl-4-(trifluoromethyl)aniline

C11H10F3N3O5 — CID 54242312

IUPACN-methoxy-2,6-dinitro-N-prop-2-enyl-4-(trifluoromethyl)aniline
SMILESC=CCN(OC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10F3N3O5/c1-3-4-15(22-2)10-8(16(18)19)5-7(11(12,13)14)6-9(10)17(20)21/h3,5-6H,1,4H2,2H3
InChIKeyQQWFHXVNFZGCEM-UHFFFAOYSA-N
MW321.21 g/mol
LogP3.08
Rot. Bonds6

About N-methoxy-2,6-dinitro-N-prop-2-enyl-4-(trifluoromethyl)aniline

N-methoxy-2,6-dinitro-N-prop-2-enyl-4-(trifluoromethyl)aniline (PubChem CID 54242312) has the molecular formula C11H10F3N3O5 and a molecular weight of 321.21 g/mol. Its IUPAC name is N-methoxy-2,6-dinitro-N-prop-2-enyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-methoxy-2,6-dinitro-N-prop-2-enyl-4-(trifluoromethyl)aniline
PubChem CID54242312
Molecular FormulaC11H10F3N3O5
Molecular Weight321.21 g/mol
Exact Mass321.06
IUPAC NameN-methoxy-2,6-dinitro-N-prop-2-enyl-4-(trifluoromethyl)aniline
SMILESC=CCN(OC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10F3N3O5/c1-3-4-15(22-2)10-8(16(18)19)5-7(11(12,13)14)6-9(10)17(20)21/h3,5-6H,1,4H2,2H3
InChIKeyQQWFHXVNFZGCEM-UHFFFAOYSA-N
XLogP3.08
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
CID 5569
2,6-dinitro-N,N-bis(prop-2-ynyl)-4-(trifluoromethyl)aniline
CID 160794916
N,N-di(butan-2-yl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 71355810
N-methyl-N-(2-methylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 20503007
N,4-diethyl-N-methoxy-2,6-dinitroaniline
CID 21329883
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylbutanamide
CID 4118311
2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
CID 44589159
2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141165200
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-(2-methoxy-5-nitrophenyl)formamide
CID 20568539
N-methyl-N-[2-nitro-4,6-bis(trifluoromethyl)phenyl]carbamate
CID 88820291
1,5-bis[2,6-dinitro-4-(trifluoromethyl)phenoxy]-2,4-dimethylbenzene
CID 141170569
2,4-dinitro-N-phenyl-N-prop-2-enyl-6-(trifluoromethyl)aniline
CID 88624844

Frequently Asked Questions

What is the IUPAC name of N-methoxy-2,6-dinitro-N-prop-2-enyl-4-(trifluoromethyl)aniline?
The IUPAC name of N-methoxy-2,6-dinitro-N-prop-2-enyl-4-(trifluoromethyl)aniline (CID 54242312) is N-methoxy-2,6-dinitro-N-prop-2-enyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-methoxy-2,6-dinitro-N-prop-2-enyl-4-(trifluoromethyl)aniline?
The canonical SMILES for N-methoxy-2,6-dinitro-N-prop-2-enyl-4-(trifluoromethyl)aniline is C=CCN(OC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-methoxy-2,6-dinitro-N-prop-2-enyl-4-(trifluoromethyl)aniline?
The InChIKey is QQWFHXVNFZGCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O5/c1-3-4-15(22-2)10-8(16(18)19)5-7(11(12,13)14)6-9(10)17(20)21/h3,5-6H,1,4H2,2H3.
What are the key properties of N-methoxy-2,6-dinitro-N-prop-2-enyl-4-(trifluoromethyl)aniline?
N-methoxy-2,6-dinitro-N-prop-2-enyl-4-(trifluoromethyl)aniline has a molecular weight of 321.21 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-2,6-dinitro-N-prop-2-enyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 54242312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).