1-(N-methyl-2,4-dinitroanilino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol

C17H16F3N3O6 — CID 60524049

IUPAC1-(N-methyl-2,4-dinitroanilino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
SMILESCN(CC(O)COc1ccc(C(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H16F3N3O6/c1-21(15-7-4-12(22(25)26)8-16(15)23(27)28)9-13(24)10-29-14-5-2-11(3-6-14)17(18,19)20/h2-8,13,24H,9-10H2,1H3
InChIKeyGNTDMCOZRKHSSQ-UHFFFAOYSA-N
MW415.32 g/mol
LogP3.40
Rot. Bonds8

About 1-(N-methyl-2,4-dinitroanilino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol

1-(N-methyl-2,4-dinitroanilino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (PubChem CID 60524049) has the molecular formula C17H16F3N3O6 and a molecular weight of 415.32 g/mol. Its IUPAC name is 1-(N-methyl-2,4-dinitroanilino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(N-methyl-2,4-dinitroanilino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
PubChem CID60524049
Molecular FormulaC17H16F3N3O6
Molecular Weight415.32 g/mol
Exact Mass415.10
IUPAC Name1-(N-methyl-2,4-dinitroanilino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
SMILESCN(CC(O)COc1ccc(C(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H16F3N3O6/c1-21(15-7-4-12(22(25)26)8-16(15)23(27)28)9-13(24)10-29-14-5-2-11(3-6-14)17(18,19)20/h2-8,13,24H,9-10H2,1H3
InChIKeyGNTDMCOZRKHSSQ-UHFFFAOYSA-N
XLogP3.40
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]-3-nitrobenzenesulfonamide
CID 55865859
1-(dimethylamino)-3-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-2-ol
CID 47084473
1-(N-methylanilino)-3-(4-nitrophenoxy)propan-2-ol
CID 5000056
N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide
CID 7324318
4-[(2-hydroxy-3-methoxypropyl)-methylamino]-3-nitrobenzonitrile
CID 54979294
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methyl-4-nitrobenzamide
CID 60583664
1-[bis(2-hydroxyethyl)amino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
CID 44784256
2-(N-methyl-2,4-dinitroanilino)acetate
CID 7099160
N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methoxy-N-methyl-3-nitrobenzamide
CID 7318104
1-[4-(trifluoromethyl)phenoxy]pentan-2-ol
CID 117241736
3-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
CID 60987310
1-(2,4-dinitro-N-propylanilino)-3-methylbutane-2,3-diol
CID 11616840

Frequently Asked Questions

What is the IUPAC name of 1-(N-methyl-2,4-dinitroanilino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The IUPAC name of 1-(N-methyl-2,4-dinitroanilino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (CID 60524049) is 1-(N-methyl-2,4-dinitroanilino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-(N-methyl-2,4-dinitroanilino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-(N-methyl-2,4-dinitroanilino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is CN(CC(O)COc1ccc(C(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-(N-methyl-2,4-dinitroanilino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The InChIKey is GNTDMCOZRKHSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O6/c1-21(15-7-4-12(22(25)26)8-16(15)23(27)28)9-13(24)10-29-14-5-2-11(3-6-14)17(18,19)20/h2-8,13,24H,9-10H2,1H3.
What are the key properties of 1-(N-methyl-2,4-dinitroanilino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
1-(N-methyl-2,4-dinitroanilino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol has a molecular weight of 415.32 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-methyl-2,4-dinitroanilino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 60524049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).