2-[3-[2,6-dinitro-4-(trifluoromethyl)phenyl]propylamino]ethanol

C12H14F3N3O5 — CID 53423501

IUPAC2-[3-[2,6-dinitro-4-(trifluoromethyl)phenyl]propylamino]ethanol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1CCCNCCO
InChIInChI=1S/C12H14F3N3O5/c13-12(14,15)8-6-10(17(20)21)9(11(7-8)18(22)23)2-1-3-16-4-5-19/h6-7,16,19H,1-5H2
InChIKeyRTDJMISZJQUKMB-UHFFFAOYSA-N
MW337.25 g/mol
LogP2.04
Rot. Bonds8

About 2-[3-[2,6-dinitro-4-(trifluoromethyl)phenyl]propylamino]ethanol

2-[3-[2,6-dinitro-4-(trifluoromethyl)phenyl]propylamino]ethanol (PubChem CID 53423501) has the molecular formula C12H14F3N3O5 and a molecular weight of 337.25 g/mol. Its IUPAC name is 2-[3-[2,6-dinitro-4-(trifluoromethyl)phenyl]propylamino]ethanol.

Molecular Properties

Compound Name2-[3-[2,6-dinitro-4-(trifluoromethyl)phenyl]propylamino]ethanol
PubChem CID53423501
Molecular FormulaC12H14F3N3O5
Molecular Weight337.25 g/mol
Exact Mass337.09
IUPAC Name2-[3-[2,6-dinitro-4-(trifluoromethyl)phenyl]propylamino]ethanol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1CCCNCCO
InChIInChI=1S/C12H14F3N3O5/c13-12(14,15)8-6-10(17(20)21)9(11(7-8)18(22)23)2-1-3-16-4-5-19/h6-7,16,19H,1-5H2
InChIKeyRTDJMISZJQUKMB-UHFFFAOYSA-N
XLogP2.04
TPSA118.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-[2,6-dinitro-4-(trifluoromethyl)anilino]butanoate
CID 4738133
2-(aminomethyl)-3-nitro-5-(trifluoromethyl)benzonitrile
CID 171024812
1-[3-[3-amino-2,6-dinitro-4-(trifluoromethyl)phenyl]propylamino]propan-2-ol
CID 57109459
2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
CID 16379
2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141165200
N-ethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 61020235
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784
1-fluoro-2-methyl-3-nitro-5-(trifluoromethyl)benzene
CID 171030388
2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
CID 44589159
1-iodo-2-methyl-3-nitro-5-(trifluoromethyl)benzene
CID 171016234
3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol
CID 2799177
[2-[2,6-dinitro-4-(trifluoromethyl)anilino]phenyl]methanol
CID 19425998

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2,6-dinitro-4-(trifluoromethyl)phenyl]propylamino]ethanol?
The IUPAC name of 2-[3-[2,6-dinitro-4-(trifluoromethyl)phenyl]propylamino]ethanol (CID 53423501) is 2-[3-[2,6-dinitro-4-(trifluoromethyl)phenyl]propylamino]ethanol.
What is the SMILES notation for 2-[3-[2,6-dinitro-4-(trifluoromethyl)phenyl]propylamino]ethanol?
The canonical SMILES for 2-[3-[2,6-dinitro-4-(trifluoromethyl)phenyl]propylamino]ethanol is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1CCCNCCO.
What is the InChIKey of 2-[3-[2,6-dinitro-4-(trifluoromethyl)phenyl]propylamino]ethanol?
The InChIKey is RTDJMISZJQUKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O5/c13-12(14,15)8-6-10(17(20)21)9(11(7-8)18(22)23)2-1-3-16-4-5-19/h6-7,16,19H,1-5H2.
What are the key properties of 2-[3-[2,6-dinitro-4-(trifluoromethyl)phenyl]propylamino]ethanol?
2-[3-[2,6-dinitro-4-(trifluoromethyl)phenyl]propylamino]ethanol has a molecular weight of 337.25 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2,6-dinitro-4-(trifluoromethyl)phenyl]propylamino]ethanol is sourced from PubChem (CID 53423501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).