3-methoxy-2,6-dinitro-N-propan-2-yl-4-(trifluoromethyl)aniline

C11H12F3N3O5 — CID 154202505

IUPAC3-methoxy-2,6-dinitro-N-propan-2-yl-4-(trifluoromethyl)aniline
SMILESCOc1c(C(F)(F)F)cc([N+](=O)[O-])c(NC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C11H12F3N3O5/c1-5(2)15-8-7(16(18)19)4-6(11(12,13)14)10(22-3)9(8)17(20)21/h4-5,15H,1-3H3
InChIKeyHBDSZHRSGIDZMZ-UHFFFAOYSA-N
MW323.23 g/mol
LogP3.35
Rot. Bonds5

About 3-methoxy-2,6-dinitro-N-propan-2-yl-4-(trifluoromethyl)aniline

3-methoxy-2,6-dinitro-N-propan-2-yl-4-(trifluoromethyl)aniline (PubChem CID 154202505) has the molecular formula C11H12F3N3O5 and a molecular weight of 323.23 g/mol. Its IUPAC name is 3-methoxy-2,6-dinitro-N-propan-2-yl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-methoxy-2,6-dinitro-N-propan-2-yl-4-(trifluoromethyl)aniline
PubChem CID154202505
Molecular FormulaC11H12F3N3O5
Molecular Weight323.23 g/mol
Exact Mass323.07
IUPAC Name3-methoxy-2,6-dinitro-N-propan-2-yl-4-(trifluoromethyl)aniline
SMILESCOc1c(C(F)(F)F)cc([N+](=O)[O-])c(NC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C11H12F3N3O5/c1-5(2)15-8-7(16(18)19)4-6(11(12,13)14)10(22-3)9(8)17(20)21/h4-5,15H,1-3H3
InChIKeyHBDSZHRSGIDZMZ-UHFFFAOYSA-N
XLogP3.35
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-ethyl-3-methyl-2,6-dinitro-N-propan-2-ylaniline
CID 12767767
6-(difluoromethyl)-3-methoxy-2-nitro-4-(trifluoromethyl)pyridine
CID 133099440
1-fluoro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene
CID 122235323
4-iodo-3-methoxy-N-methyl-2-nitro-5-(trifluoromethyl)aniline
CID 166102310
3-chloro-N-(3-methoxypropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 20571869
2-(difluoromethyl)-3-methoxy-4-nitro-6-(trifluoromethyl)pyridine
CID 118842821
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
methyl 3-bromo-2-fluoro-5-nitro-4-(propan-2-ylamino)benzoate
CID 146448743
1-ethyl-5,7-dinitro-N-propan-2-ylindol-4-amine
CID 25208648
2-bromo-5-methyl-1-nitro-3-(trifluoromethyl)benzene
CID 119015313
methyl (2R)-2-[4-nitro-3-(trifluoromethyl)phenyl]propanoate
CID 124507305
3-chloro-N-cyclopropyl-2,6-dinitro-4-(trifluoromethyl)aniline
CID 21413083

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2,6-dinitro-N-propan-2-yl-4-(trifluoromethyl)aniline?
The IUPAC name of 3-methoxy-2,6-dinitro-N-propan-2-yl-4-(trifluoromethyl)aniline (CID 154202505) is 3-methoxy-2,6-dinitro-N-propan-2-yl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-methoxy-2,6-dinitro-N-propan-2-yl-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-methoxy-2,6-dinitro-N-propan-2-yl-4-(trifluoromethyl)aniline is COc1c(C(F)(F)F)cc([N+](=O)[O-])c(NC(C)C)c1[N+](=O)[O-].
What is the InChIKey of 3-methoxy-2,6-dinitro-N-propan-2-yl-4-(trifluoromethyl)aniline?
The InChIKey is HBDSZHRSGIDZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O5/c1-5(2)15-8-7(16(18)19)4-6(11(12,13)14)10(22-3)9(8)17(20)21/h4-5,15H,1-3H3.
What are the key properties of 3-methoxy-2,6-dinitro-N-propan-2-yl-4-(trifluoromethyl)aniline?
3-methoxy-2,6-dinitro-N-propan-2-yl-4-(trifluoromethyl)aniline has a molecular weight of 323.23 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2,6-dinitro-N-propan-2-yl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 154202505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).