N,N-di(butan-2-yl)-2,6-dinitro-4-(trifluoromethyl)aniline

C15H20F3N3O4 — CID 71355810

IUPACN,N-di(butan-2-yl)-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESCCC(C)N(c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])C(C)CC
InChIInChI=1S/C15H20F3N3O4/c1-5-9(3)19(10(4)6-2)14-12(20(22)23)7-11(15(16,17)18)8-13(14)21(24)25/h7-10H,5-6H2,1-4H3
InChIKeyKNTOUMMLMPJOSR-UHFFFAOYSA-N
MW363.34 g/mol
LogP4.93
Rot. Bonds7

About N,N-di(butan-2-yl)-2,6-dinitro-4-(trifluoromethyl)aniline

N,N-di(butan-2-yl)-2,6-dinitro-4-(trifluoromethyl)aniline (PubChem CID 71355810) has the molecular formula C15H20F3N3O4 and a molecular weight of 363.34 g/mol. Its IUPAC name is N,N-di(butan-2-yl)-2,6-dinitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN,N-di(butan-2-yl)-2,6-dinitro-4-(trifluoromethyl)aniline
PubChem CID71355810
Molecular FormulaC15H20F3N3O4
Molecular Weight363.34 g/mol
Exact Mass363.14
IUPAC NameN,N-di(butan-2-yl)-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESCCC(C)N(c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])C(C)CC
InChIInChI=1S/C15H20F3N3O4/c1-5-9(3)19(10(4)6-2)14-12(20(22)23)7-11(15(16,17)18)8-13(14)21(24)25/h7-10H,5-6H2,1-4H3
InChIKeyKNTOUMMLMPJOSR-UHFFFAOYSA-N
XLogP4.93
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 54.93
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-methyl-N-(2-methylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 20503007
2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
CID 5569
2-[(3S)-hexan-3-yl]oxy-1,3-dinitro-5-(trifluoromethyl)benzene
CID 89493073
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylbutanamide
CID 4118311
2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
CID 44589159
2,6-dinitro-N,N-bis(prop-2-ynyl)-4-(trifluoromethyl)aniline
CID 160794916
2-nitro-1-propyl-4-(trifluoromethyl)benzene
CID 20760273
1-[2,6-dinitro-N-propyl-4-(trifluoromethyl)anilino]propyl N-methylcarbamate
CID 88836588
N-methoxy-2,6-dinitro-N-prop-2-enyl-4-(trifluoromethyl)aniline
CID 54242312
2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
CID 16379
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,N-di(butan-2-yl)-2,6-dinitro-4-(trifluoromethyl)aniline?
The IUPAC name of N,N-di(butan-2-yl)-2,6-dinitro-4-(trifluoromethyl)aniline (CID 71355810) is N,N-di(butan-2-yl)-2,6-dinitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N,N-di(butan-2-yl)-2,6-dinitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N,N-di(butan-2-yl)-2,6-dinitro-4-(trifluoromethyl)aniline is CCC(C)N(c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])C(C)CC.
What is the InChIKey of N,N-di(butan-2-yl)-2,6-dinitro-4-(trifluoromethyl)aniline?
The InChIKey is KNTOUMMLMPJOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O4/c1-5-9(3)19(10(4)6-2)14-12(20(22)23)7-11(15(16,17)18)8-13(14)21(24)25/h7-10H,5-6H2,1-4H3.
What are the key properties of N,N-di(butan-2-yl)-2,6-dinitro-4-(trifluoromethyl)aniline?
N,N-di(butan-2-yl)-2,6-dinitro-4-(trifluoromethyl)aniline has a molecular weight of 363.34 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-di(butan-2-yl)-2,6-dinitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 71355810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).