N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline;3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide

C25H27Cl2F3N4O5 — CID 57384109

IUPACN-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline;3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide
SMILESC#CC(C)(C)NC(=O)c1cc(Cl)cc(Cl)c1.CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16F3N3O4.C12H11Cl2NO/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23;1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h7-8H,3-6H2,1-2H3;1,5-7H,2-3H3,(H,15,16)
InChIKeyAMZWIXUIAJUVRK-UHFFFAOYSA-N
MW591.41 g/mol
LogP7.28
Rot. Bonds9

About N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline;3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide

N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline;3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide (PubChem CID 57384109) has the molecular formula C25H27Cl2F3N4O5 and a molecular weight of 591.41 g/mol. Its IUPAC name is N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline;3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide.

Molecular Properties

Compound NameN-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline;3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide
PubChem CID57384109
Molecular FormulaC25H27Cl2F3N4O5
Molecular Weight591.41 g/mol
Exact Mass590.13
IUPAC NameN-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline;3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide
SMILESC#CC(C)(C)NC(=O)c1cc(Cl)cc(Cl)c1.CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16F3N3O4.C12H11Cl2NO/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23;1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h7-8H,3-6H2,1-2H3;1,5-7H,2-3H3,(H,15,16)
InChIKeyAMZWIXUIAJUVRK-UHFFFAOYSA-N
XLogP7.28
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.41
LogP ≤ 57.28
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'}, {'alert_name': 'triple_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-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylbutanamide
CID 4118311
N-butyl-N-ethyl-2,4-dinitro-6-(trifluoromethyl)aniline;N,N-diethyl-2-fluoro-4,6-dinitroaniline
CID 158309934
N,N-di(butan-2-yl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 71355810
3,5-dibromo-N-(2-methylbut-3-yn-2-yl)benzamide
CID 103908693
2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
CID 16379
N-butyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolan-3-amine
CID 3843407
1-[2,6-dinitro-N-propyl-4-(trifluoromethyl)anilino]propyl N-methylcarbamate
CID 88836588
methyl N-[4-(dibutylamino)-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate
CID 54528978
4-[butyl(ethyl)amino]-2-nitrobenzoic acid
CID 113419608
1-[5-[butyl(ethyl)amino]-2-nitrophenyl]ethanone
CID 104613480

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline;3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide?
The IUPAC name of N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline;3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide (CID 57384109) is N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline;3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide.
What is the SMILES notation for N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline;3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide?
The canonical SMILES for N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline;3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide is C#CC(C)(C)NC(=O)c1cc(Cl)cc(Cl)c1.CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline;3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide?
The InChIKey is AMZWIXUIAJUVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O4.C12H11Cl2NO/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23;1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h7-8H,3-6H2,1-2H3;1,5-7H,2-3H3,(H,15,16).
What are the key properties of N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline;3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide?
N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline;3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide has a molecular weight of 591.41 g/mol, XLogP of 7.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline;3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide is sourced from PubChem (CID 57384109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).