N-[1-(1,3-dioxolan-2-yl)butyl]-N-methyl-2,6-dinitro-4-(trifluoromethyl)aniline

C15H18F3N3O6 — CID 150876950

IUPACN-[1-(1,3-dioxolan-2-yl)butyl]-N-methyl-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESCCCC(C1OCCO1)N(C)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18F3N3O6/c1-3-4-10(14-26-5-6-27-14)19(2)13-11(20(22)23)7-9(15(16,17)18)8-12(13)21(24)25/h7-8,10,14H,3-6H2,1-2H3
InChIKeyKVERHHKKXAFOCE-UHFFFAOYSA-N
MW393.32 g/mol
LogP3.50
Rot. Bonds7

About N-[1-(1,3-dioxolan-2-yl)butyl]-N-methyl-2,6-dinitro-4-(trifluoromethyl)aniline

N-[1-(1,3-dioxolan-2-yl)butyl]-N-methyl-2,6-dinitro-4-(trifluoromethyl)aniline (PubChem CID 150876950) has the molecular formula C15H18F3N3O6 and a molecular weight of 393.32 g/mol. Its IUPAC name is N-[1-(1,3-dioxolan-2-yl)butyl]-N-methyl-2,6-dinitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[1-(1,3-dioxolan-2-yl)butyl]-N-methyl-2,6-dinitro-4-(trifluoromethyl)aniline
PubChem CID150876950
Molecular FormulaC15H18F3N3O6
Molecular Weight393.32 g/mol
Exact Mass393.11
IUPAC NameN-[1-(1,3-dioxolan-2-yl)butyl]-N-methyl-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESCCCC(C1OCCO1)N(C)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18F3N3O6/c1-3-4-10(14-26-5-6-27-14)19(2)13-11(20(22)23)7-9(15(16,17)18)8-12(13)21(24)25/h7-8,10,14H,3-6H2,1-2H3
InChIKeyKVERHHKKXAFOCE-UHFFFAOYSA-N
XLogP3.50
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-2,6-dinitro-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)aniline
CID 154139960
2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
CID 5569
N-methyl-2,6-dinitro-N-(oxan-2-ylmethyl)-4-(trifluoromethyl)aniline
CID 133271735
N,N-di(butan-2-yl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 71355810
N-methyl-N-(2-methylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 20503007
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylbutanamide
CID 4118311
2-[(3S)-hexan-3-yl]oxy-1,3-dinitro-5-(trifluoromethyl)benzene
CID 89493073
2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
CID 16379
(2R)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-phenylmorpholine
CID 97015229
2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
CID 44589159
N-butyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolan-3-amine
CID 3843407
(3S,5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazine
CID 7313016

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-dioxolan-2-yl)butyl]-N-methyl-2,6-dinitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[1-(1,3-dioxolan-2-yl)butyl]-N-methyl-2,6-dinitro-4-(trifluoromethyl)aniline (CID 150876950) is N-[1-(1,3-dioxolan-2-yl)butyl]-N-methyl-2,6-dinitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[1-(1,3-dioxolan-2-yl)butyl]-N-methyl-2,6-dinitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[1-(1,3-dioxolan-2-yl)butyl]-N-methyl-2,6-dinitro-4-(trifluoromethyl)aniline is CCCC(C1OCCO1)N(C)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-[1-(1,3-dioxolan-2-yl)butyl]-N-methyl-2,6-dinitro-4-(trifluoromethyl)aniline?
The InChIKey is KVERHHKKXAFOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O6/c1-3-4-10(14-26-5-6-27-14)19(2)13-11(20(22)23)7-9(15(16,17)18)8-12(13)21(24)25/h7-8,10,14H,3-6H2,1-2H3.
What are the key properties of N-[1-(1,3-dioxolan-2-yl)butyl]-N-methyl-2,6-dinitro-4-(trifluoromethyl)aniline?
N-[1-(1,3-dioxolan-2-yl)butyl]-N-methyl-2,6-dinitro-4-(trifluoromethyl)aniline has a molecular weight of 393.32 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-dioxolan-2-yl)butyl]-N-methyl-2,6-dinitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 150876950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).