1-(dimethylamino)-3-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-2-ol

C18H20F3N3O4 — CID 47084473

IUPAC1-(dimethylamino)-3-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-2-ol
SMILESCN(C)CC(O)COc1ccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H20F3N3O4/c1-23(2)10-14(25)11-28-15-6-4-13(5-7-15)22-16-8-3-12(18(19,20)21)9-17(16)24(26)27/h3-9,14,22,25H,10-11H2,1-2H3
InChIKeyFIKXITXQZJVLCG-UHFFFAOYSA-N
MW399.37 g/mol
LogP3.66
Rot. Bonds8

About 1-(dimethylamino)-3-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-2-ol

1-(dimethylamino)-3-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-2-ol (PubChem CID 47084473) has the molecular formula C18H20F3N3O4 and a molecular weight of 399.37 g/mol. Its IUPAC name is 1-(dimethylamino)-3-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(dimethylamino)-3-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-2-ol
PubChem CID47084473
Molecular FormulaC18H20F3N3O4
Molecular Weight399.37 g/mol
Exact Mass399.14
IUPAC Name1-(dimethylamino)-3-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-2-ol
SMILESCN(C)CC(O)COc1ccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H20F3N3O4/c1-23(2)10-14(25)11-28-15-6-4-13(5-7-15)22-16-8-3-12(18(19,20)21)9-17(16)24(26)27/h3-9,14,22,25H,10-11H2,1-2H3
InChIKeyFIKXITXQZJVLCG-UHFFFAOYSA-N
XLogP3.66
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

ethyl 2-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]butanoate
CID 12877485
N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 3090532
N-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide
CID 4657864
1-(N-methyl-2,4-dinitroanilino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 60524049
1-(dimethylamino)-3-[4-[[4-[2-fluoro-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]propan-2-ol
CID 6538997
4-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]-3-nitrobenzenesulfonamide
CID 55865859
N-(2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)anilino]benzamide
CID 143133205
2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 71380493
3-(4-fluorophenyl)-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methylurea
CID 60526456
1-[2-nitro-4-(trifluoromethyl)anilino]pentan-3-ol
CID 115702027
N-[(4-butoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 3924032
3-[2-nitro-4-(trifluoromethyl)anilino]phenol
CID 4763940

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-3-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-2-ol?
The IUPAC name of 1-(dimethylamino)-3-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-2-ol (CID 47084473) is 1-(dimethylamino)-3-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(dimethylamino)-3-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-2-ol?
The canonical SMILES for 1-(dimethylamino)-3-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-2-ol is CN(C)CC(O)COc1ccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-(dimethylamino)-3-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-2-ol?
The InChIKey is FIKXITXQZJVLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O4/c1-23(2)10-14(25)11-28-15-6-4-13(5-7-15)22-16-8-3-12(18(19,20)21)9-17(16)24(26)27/h3-9,14,22,25H,10-11H2,1-2H3.
What are the key properties of 1-(dimethylamino)-3-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-2-ol?
1-(dimethylamino)-3-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-2-ol has a molecular weight of 399.37 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-2-ol is sourced from PubChem (CID 47084473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).