N-methyl-N-[3-methyl-2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3-dioxolan-2-amine

C12H12F3N3O6 — CID 88738949

IUPACN-methyl-N-[3-methyl-2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3-dioxolan-2-amine
SMILESCc1c(C(F)(F)F)cc([N+](=O)[O-])c(N(C)C2OCCO2)c1[N+](=O)[O-]
InChIInChI=1S/C12H12F3N3O6/c1-6-7(12(13,14)15)5-8(17(19)20)10(9(6)18(21)22)16(2)11-23-3-4-24-11/h5,11H,3-4H2,1-2H3
InChIKeyMFIMIBMRHXCFGE-UHFFFAOYSA-N
MW351.24 g/mol
LogP2.60
Rot. Bonds4

About N-methyl-N-[3-methyl-2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3-dioxolan-2-amine

N-methyl-N-[3-methyl-2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3-dioxolan-2-amine (PubChem CID 88738949) has the molecular formula C12H12F3N3O6 and a molecular weight of 351.24 g/mol. Its IUPAC name is N-methyl-N-[3-methyl-2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3-dioxolan-2-amine.

Molecular Properties

Compound NameN-methyl-N-[3-methyl-2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3-dioxolan-2-amine
PubChem CID88738949
Molecular FormulaC12H12F3N3O6
Molecular Weight351.24 g/mol
Exact Mass351.07
IUPAC NameN-methyl-N-[3-methyl-2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3-dioxolan-2-amine
SMILESCc1c(C(F)(F)F)cc([N+](=O)[O-])c(N(C)C2OCCO2)c1[N+](=O)[O-]
InChIInChI=1S/C12H12F3N3O6/c1-6-7(12(13,14)15)5-8(17(19)20)10(9(6)18(21)22)16(2)11-23-3-4-24-11/h5,11H,3-4H2,1-2H3
InChIKeyMFIMIBMRHXCFGE-UHFFFAOYSA-N
XLogP2.60
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-N-ethyl-2,4-dinitro-3-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)benzene-1,3-diamine
CID 159384902
N,N-difluoro-3-methyl-2,4,6-trinitroaniline
CID 134935424
3-azido-N,N-dimethyl-2,6-dinitro-4-(trifluoromethyl)aniline
CID 12895354
N-[1-(1,3-dioxolan-2-yl)butyl]-N-methyl-2,6-dinitro-4-(trifluoromethyl)aniline
CID 150876950
N-methyl-2,6-dinitro-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)aniline
CID 154139960
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
N-methyl-N-(4-methylphenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
CID 13003468
N,N-dimethyl-2-nitro-6-(trifluoromethyl)aniline
CID 164822565
N-methyl-2,6-dinitro-N-(oxan-2-ylmethyl)-4-(trifluoromethyl)aniline
CID 133271735
2-bromo-5-methyl-1-nitro-3-(trifluoromethyl)benzene
CID 119015313
N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 18801506
(2R)-4-[4-fluoro-3-nitro-5-(trifluoromethyl)phenyl]-2-methylmorpholine
CID 162358210

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-methyl-2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3-dioxolan-2-amine?
The IUPAC name of N-methyl-N-[3-methyl-2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3-dioxolan-2-amine (CID 88738949) is N-methyl-N-[3-methyl-2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3-dioxolan-2-amine.
What is the SMILES notation for N-methyl-N-[3-methyl-2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3-dioxolan-2-amine?
The canonical SMILES for N-methyl-N-[3-methyl-2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3-dioxolan-2-amine is Cc1c(C(F)(F)F)cc([N+](=O)[O-])c(N(C)C2OCCO2)c1[N+](=O)[O-].
What is the InChIKey of N-methyl-N-[3-methyl-2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3-dioxolan-2-amine?
The InChIKey is MFIMIBMRHXCFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O6/c1-6-7(12(13,14)15)5-8(17(19)20)10(9(6)18(21)22)16(2)11-23-3-4-24-11/h5,11H,3-4H2,1-2H3.
What are the key properties of N-methyl-N-[3-methyl-2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3-dioxolan-2-amine?
N-methyl-N-[3-methyl-2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3-dioxolan-2-amine has a molecular weight of 351.24 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-methyl-2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3-dioxolan-2-amine is sourced from PubChem (CID 88738949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).