N-methyl-N-(2-methylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline

C12H14F3N3O4 — CID 20503007

IUPACN-methyl-N-(2-methylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESCC(C)CN(C)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14F3N3O4/c1-7(2)6-16(3)11-9(17(19)20)4-8(12(13,14)15)5-10(11)18(21)22/h4-5,7H,6H2,1-3H3
InChIKeyKMBFSJZBOMRXDQ-UHFFFAOYSA-N
MW321.26 g/mol
LogP3.61
Rot. Bonds5

About N-methyl-N-(2-methylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline

N-methyl-N-(2-methylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline (PubChem CID 20503007) has the molecular formula C12H14F3N3O4 and a molecular weight of 321.26 g/mol. Its IUPAC name is N-methyl-N-(2-methylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-methyl-N-(2-methylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
PubChem CID20503007
Molecular FormulaC12H14F3N3O4
Molecular Weight321.26 g/mol
Exact Mass321.09
IUPAC NameN-methyl-N-(2-methylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESCC(C)CN(C)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14F3N3O4/c1-7(2)6-16(3)11-9(17(19)20)4-8(12(13,14)15)5-10(11)18(21)22/h4-5,7H,6H2,1-3H3
InChIKeyKMBFSJZBOMRXDQ-UHFFFAOYSA-N
XLogP3.61
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N,N-di(butan-2-yl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 71355810
2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
CID 5569
N-[(2-chlorophenyl)methyl]-N-methyl-2,6-dinitro-4-(trifluoromethyl)aniline
CID 15405297
N-methyl-2,6-dinitro-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)aniline
CID 154139960
N-methyl-2,6-dinitro-N-(oxan-2-ylmethyl)-4-(trifluoromethyl)aniline
CID 133271735
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylbutanamide
CID 4118311
2,6-dinitro-N,N-bis(prop-2-ynyl)-4-(trifluoromethyl)aniline
CID 160794916
N-methyl-N-[2-nitro-4,6-bis(trifluoromethyl)phenyl]carbamate
CID 88820291
2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
CID 44589159
N-methoxy-2,6-dinitro-N-prop-2-enyl-4-(trifluoromethyl)aniline
CID 54242312
2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141165200
N-[1-(1,3-dioxolan-2-yl)butyl]-N-methyl-2,6-dinitro-4-(trifluoromethyl)aniline
CID 150876950

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(2-methylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-methyl-N-(2-methylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline (CID 20503007) is N-methyl-N-(2-methylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-methyl-N-(2-methylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-methyl-N-(2-methylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline is CC(C)CN(C)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-N-(2-methylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
The InChIKey is KMBFSJZBOMRXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O4/c1-7(2)6-16(3)11-9(17(19)20)4-8(12(13,14)15)5-10(11)18(21)22/h4-5,7H,6H2,1-3H3.
What are the key properties of N-methyl-N-(2-methylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
N-methyl-N-(2-methylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline has a molecular weight of 321.26 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2-methylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 20503007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).