1-[3-[3-amino-2,6-dinitro-4-(trifluoromethyl)phenyl]propylamino]propan-2-ol

C13H17F3N4O5 — CID 57109459

IUPAC1-[3-[3-amino-2,6-dinitro-4-(trifluoromethyl)phenyl]propylamino]propan-2-ol
SMILESCC(O)CNCCCc1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C13H17F3N4O5/c1-7(21)6-18-4-2-3-8-10(19(22)23)5-9(13(14,15)16)11(17)12(8)20(24)25/h5,7,18,21H,2-4,6,17H2,1H3
InChIKeyQYYYMEYXBRJTMK-UHFFFAOYSA-N
MW366.30 g/mol
LogP2.01
Rot. Bonds8

About 1-[3-[3-amino-2,6-dinitro-4-(trifluoromethyl)phenyl]propylamino]propan-2-ol

1-[3-[3-amino-2,6-dinitro-4-(trifluoromethyl)phenyl]propylamino]propan-2-ol (PubChem CID 57109459) has the molecular formula C13H17F3N4O5 and a molecular weight of 366.30 g/mol. Its IUPAC name is 1-[3-[3-amino-2,6-dinitro-4-(trifluoromethyl)phenyl]propylamino]propan-2-ol.

Molecular Properties

Compound Name1-[3-[3-amino-2,6-dinitro-4-(trifluoromethyl)phenyl]propylamino]propan-2-ol
PubChem CID57109459
Molecular FormulaC13H17F3N4O5
Molecular Weight366.30 g/mol
Exact Mass366.12
IUPAC Name1-[3-[3-amino-2,6-dinitro-4-(trifluoromethyl)phenyl]propylamino]propan-2-ol
SMILESCC(O)CNCCCc1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C13H17F3N4O5/c1-7(21)6-18-4-2-3-8-10(19(22)23)5-9(13(14,15)16)11(17)12(8)20(24)25/h5,7,18,21H,2-4,6,17H2,1H3
InChIKeyQYYYMEYXBRJTMK-UHFFFAOYSA-N
XLogP2.01
TPSA144.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

1-[2-[4-nitro-3-(trifluoromethyl)anilino]ethylamino]propan-2-ol
CID 104594276
2-[3-[2,6-dinitro-4-(trifluoromethyl)phenyl]propylamino]ethanol
CID 53423501
1-[2-(3,5-difluoro-2-nitroanilino)ethylamino]propan-2-ol
CID 104594423
3-chloro-2-methyl-6-nitro-4-(trifluoromethyl)aniline
CID 89226929
1-[2-(5-chloro-2-methyl-4-nitroanilino)ethylamino]propan-2-ol
CID 104594409
3-ethyl-6-methyl-2,4-dinitroaniline
CID 12051205
1-[4-amino-5-chloro-3-(2-hydroxypropylamino)-2-nitrophenyl]propan-2-ol
CID 88617345
1-[2-(4,5-dimethoxy-2-nitroanilino)ethylamino]propan-2-ol
CID 104594213
(1S)-1-amino-1-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diol
CID 126600627
2-[3-amino-2-nitro-4-(trifluoromethyl)phenyl]ethanol
CID 54531347
1-[4,5-diamino-3-(2-hydroxypropyl)-2-nitrophenyl]propan-2-ol
CID 154107441
4-nitro-2,5-bis(trifluoromethyl)aniline
CID 121234795

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-amino-2,6-dinitro-4-(trifluoromethyl)phenyl]propylamino]propan-2-ol?
The IUPAC name of 1-[3-[3-amino-2,6-dinitro-4-(trifluoromethyl)phenyl]propylamino]propan-2-ol (CID 57109459) is 1-[3-[3-amino-2,6-dinitro-4-(trifluoromethyl)phenyl]propylamino]propan-2-ol.
What is the SMILES notation for 1-[3-[3-amino-2,6-dinitro-4-(trifluoromethyl)phenyl]propylamino]propan-2-ol?
The canonical SMILES for 1-[3-[3-amino-2,6-dinitro-4-(trifluoromethyl)phenyl]propylamino]propan-2-ol is CC(O)CNCCCc1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-].
What is the InChIKey of 1-[3-[3-amino-2,6-dinitro-4-(trifluoromethyl)phenyl]propylamino]propan-2-ol?
The InChIKey is QYYYMEYXBRJTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O5/c1-7(21)6-18-4-2-3-8-10(19(22)23)5-9(13(14,15)16)11(17)12(8)20(24)25/h5,7,18,21H,2-4,6,17H2,1H3.
What are the key properties of 1-[3-[3-amino-2,6-dinitro-4-(trifluoromethyl)phenyl]propylamino]propan-2-ol?
1-[3-[3-amino-2,6-dinitro-4-(trifluoromethyl)phenyl]propylamino]propan-2-ol has a molecular weight of 366.30 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-amino-2,6-dinitro-4-(trifluoromethyl)phenyl]propylamino]propan-2-ol is sourced from PubChem (CID 57109459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).