2,4-dinitro-N-propyl-6-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline

C17H13F6N3O4 — CID 20551064

IUPAC2,4-dinitro-N-propyl-6-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
SMILESCCCN(c1cccc(C(F)(F)F)c1)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C17H13F6N3O4/c1-2-6-24(11-5-3-4-10(7-11)16(18,19)20)15-13(17(21,22)23)8-12(25(27)28)9-14(15)26(29)30/h3-5,7-9H,2,6H2,1H3
InChIKeyJJELBYPDFQGNEK-UHFFFAOYSA-N
MW437.30 g/mol
LogP6.09
Rot. Bonds6

About 2,4-dinitro-N-propyl-6-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline

2,4-dinitro-N-propyl-6-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline (PubChem CID 20551064) has the molecular formula C17H13F6N3O4 and a molecular weight of 437.30 g/mol. Its IUPAC name is 2,4-dinitro-N-propyl-6-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name2,4-dinitro-N-propyl-6-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
PubChem CID20551064
Molecular FormulaC17H13F6N3O4
Molecular Weight437.30 g/mol
Exact Mass437.08
IUPAC Name2,4-dinitro-N-propyl-6-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
SMILESCCCN(c1cccc(C(F)(F)F)c1)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C17H13F6N3O4/c1-2-6-24(11-5-3-4-10(7-11)16(18,19)20)15-13(17(21,22)23)8-12(25(27)28)9-14(15)26(29)30/h3-5,7-9H,2,6H2,1H3
InChIKeyJJELBYPDFQGNEK-UHFFFAOYSA-N
XLogP6.09
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.30
LogP ≤ 56.09
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

2,4-dinitro-N-phenyl-N-prop-2-enyl-6-(trifluoromethyl)aniline
CID 88624844
N-methyl-N-(4-methylphenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
CID 13003468
2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
CID 5569
N-butyl-N-ethyl-2,4-dinitro-6-(trifluoromethyl)aniline;N,N-diethyl-2-fluoro-4,6-dinitroaniline
CID 158309934
4-[N-methyl-2,4-dinitro-6-(trifluoromethyl)anilino]benzonitrile
CID 13218719
N-methyl-N-[3-(trifluoromethyl)phenyl]nitramide
CID 139644460
1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 141365870
ethyl N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 22327411
N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 18801506
2-[N-propyl-3-(trifluoromethyl)anilino]propanoic acid
CID 133150394
N-methyl-2-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 22245166
N-(2,6-dibromo-4-chlorophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline
CID 13218729

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-propyl-6-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 2,4-dinitro-N-propyl-6-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline (CID 20551064) is 2,4-dinitro-N-propyl-6-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 2,4-dinitro-N-propyl-6-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 2,4-dinitro-N-propyl-6-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline is CCCN(c1cccc(C(F)(F)F)c1)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 2,4-dinitro-N-propyl-6-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline?
The InChIKey is JJELBYPDFQGNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6N3O4/c1-2-6-24(11-5-3-4-10(7-11)16(18,19)20)15-13(17(21,22)23)8-12(25(27)28)9-14(15)26(29)30/h3-5,7-9H,2,6H2,1H3.
What are the key properties of 2,4-dinitro-N-propyl-6-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline?
2,4-dinitro-N-propyl-6-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline has a molecular weight of 437.30 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-propyl-6-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 20551064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).