N-(3-morpholin-4-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline

C14H17F3N4O5 — CID 3126579

IUPACN-(3-morpholin-4-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCCN1CCOCC1
InChIInChI=1S/C14H17F3N4O5/c15-14(16,17)10-8-11(20(22)23)13(12(9-10)21(24)25)18-2-1-3-19-4-6-26-7-5-19/h8-9,18H,1-7H2
InChIKeyBOANRLYABXWCRO-UHFFFAOYSA-N
MW378.31 g/mol
LogP2.66
Rot. Bonds7

About N-(3-morpholin-4-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline

N-(3-morpholin-4-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline (PubChem CID 3126579) has the molecular formula C14H17F3N4O5 and a molecular weight of 378.31 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
PubChem CID3126579
Molecular FormulaC14H17F3N4O5
Molecular Weight378.31 g/mol
Exact Mass378.12
IUPAC NameN-(3-morpholin-4-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCCN1CCOCC1
InChIInChI=1S/C14H17F3N4O5/c15-14(16,17)10-8-11(20(22)23)13(12(9-10)21(24)25)18-2-1-3-19-4-6-26-7-5-19/h8-9,18H,1-7H2
InChIKeyBOANRLYABXWCRO-UHFFFAOYSA-N
XLogP2.66
TPSA110.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

Trifluralin
CID 5569
Benfluralin
CID 2319
1,2-Benzenediamine, 3-nitro-N2-propyl-5-(trifluoromethyl)-
CID 3091255
Benzenamine, 2,6-dinitro-N-propyl-4-(trifluoromethyl)-
CID 16379
2-[4-[2-Nitro-4-(trifluoromethyl)phenyl]piperazino]-1-ethanol
CID 2775795
HC Yellow No. 13
CID 2799157
Benzenamine, 2,2'-azobis(6-nitro-N-propyl-4-(trifluoromethyl)-
CID 5488500
(2,4-Dinitrophenyl)[2-(4-morpholinyl)ethyl]amine
CID 2853539
5-morpholin-4-yl-2-nitro-N-(1-phenylethyl)aniline
CID 2901908
2,6-Dinitro-4-trifluoromethyl-N-cyclohexylaniline
CID 544516
1-[2-Nitro-4-(trifluoromethyl)phenyl]piperazine
CID 2771407
4-(2-Nitro-4-(trifluoromethyl)phenyl)morpholine
CID 2775793

Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-(3-morpholin-4-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline (CID 3126579) is N-(3-morpholin-4-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCCN1CCOCC1.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
The InChIKey is BOANRLYABXWCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O5/c15-14(16,17)10-8-11(20(22)23)13(12(9-10)21(24)25)18-2-1-3-19-4-6-26-7-5-19/h8-9,18H,1-7H2.
What are the key properties of N-(3-morpholin-4-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
N-(3-morpholin-4-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline has a molecular weight of 378.31 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 3126579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).