1-[2,6-dinitro-N-propyl-4-(trifluoromethyl)anilino]propyl N-methylcarbamate

C15H19F3N4O6 — CID 88836588

IUPAC1-[2,6-dinitro-N-propyl-4-(trifluoromethyl)anilino]propyl N-methylcarbamate
SMILESCCCN(c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])C(CC)OC(=O)NC
InChIInChI=1S/C15H19F3N4O6/c1-4-6-20(12(5-2)28-14(23)19-3)13-10(21(24)25)7-9(15(16,17)18)8-11(13)22(26)27/h7-8,12H,4-6H2,1-3H3,(H,19,23)
InChIKeyXTIVIYVXRFEXHZ-UHFFFAOYSA-N
MW408.33 g/mol
LogP3.83
Rot. Bonds8

About 1-[2,6-dinitro-N-propyl-4-(trifluoromethyl)anilino]propyl N-methylcarbamate

1-[2,6-dinitro-N-propyl-4-(trifluoromethyl)anilino]propyl N-methylcarbamate (PubChem CID 88836588) has the molecular formula C15H19F3N4O6 and a molecular weight of 408.33 g/mol. Its IUPAC name is 1-[2,6-dinitro-N-propyl-4-(trifluoromethyl)anilino]propyl N-methylcarbamate.

Molecular Properties

Compound Name1-[2,6-dinitro-N-propyl-4-(trifluoromethyl)anilino]propyl N-methylcarbamate
PubChem CID88836588
Molecular FormulaC15H19F3N4O6
Molecular Weight408.33 g/mol
Exact Mass408.13
IUPAC Name1-[2,6-dinitro-N-propyl-4-(trifluoromethyl)anilino]propyl N-methylcarbamate
SMILESCCCN(c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])C(CC)OC(=O)NC
InChIInChI=1S/C15H19F3N4O6/c1-4-6-20(12(5-2)28-14(23)19-3)13-10(21(24)25)7-9(15(16,17)18)8-11(13)22(26)27/h7-8,12H,4-6H2,1-3H3,(H,19,23)
InChIKeyXTIVIYVXRFEXHZ-UHFFFAOYSA-N
XLogP3.83
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
CID 5569
N,N-di(butan-2-yl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 71355810
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylbutanamide
CID 4118311
N-methyl-N-(2-methylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 20503007
2-[(3S)-hexan-3-yl]oxy-1,3-dinitro-5-(trifluoromethyl)benzene
CID 89493073
2-[2,6-dinitro-4-(trifluoromethyl)anilino]-N-methylpropanamide
CID 154362237
2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
CID 16379
N-methyl-N-[2-nitro-4,6-bis(trifluoromethyl)phenyl]carbamate
CID 88820291
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
CID 44589159
ethyl 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 121216107
diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate
CID 54118611

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dinitro-N-propyl-4-(trifluoromethyl)anilino]propyl N-methylcarbamate?
The IUPAC name of 1-[2,6-dinitro-N-propyl-4-(trifluoromethyl)anilino]propyl N-methylcarbamate (CID 88836588) is 1-[2,6-dinitro-N-propyl-4-(trifluoromethyl)anilino]propyl N-methylcarbamate.
What is the SMILES notation for 1-[2,6-dinitro-N-propyl-4-(trifluoromethyl)anilino]propyl N-methylcarbamate?
The canonical SMILES for 1-[2,6-dinitro-N-propyl-4-(trifluoromethyl)anilino]propyl N-methylcarbamate is CCCN(c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])C(CC)OC(=O)NC.
What is the InChIKey of 1-[2,6-dinitro-N-propyl-4-(trifluoromethyl)anilino]propyl N-methylcarbamate?
The InChIKey is XTIVIYVXRFEXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O6/c1-4-6-20(12(5-2)28-14(23)19-3)13-10(21(24)25)7-9(15(16,17)18)8-11(13)22(26)27/h7-8,12H,4-6H2,1-3H3,(H,19,23).
What are the key properties of 1-[2,6-dinitro-N-propyl-4-(trifluoromethyl)anilino]propyl N-methylcarbamate?
1-[2,6-dinitro-N-propyl-4-(trifluoromethyl)anilino]propyl N-methylcarbamate has a molecular weight of 408.33 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dinitro-N-propyl-4-(trifluoromethyl)anilino]propyl N-methylcarbamate is sourced from PubChem (CID 88836588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).