3-methoxy-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;propane

C18H22F3NO2 — CID 168905203

IUPAC3-methoxy-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;propane
SMILESCCC.COc1cc(N)cc(-c2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C15H14F3NO2.C3H8/c1-9-13(7-11(19)8-14(9)20-2)10-3-5-12(6-4-10)21-15(16,17)18;1-3-2/h3-8H,19H2,1-2H3;3H2,1-2H3
InChIKeyFJEBJYYGSZJYHG-UHFFFAOYSA-N
MW341.37 g/mol
LogP5.57
Rot. Bonds3

About 3-methoxy-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;propane

3-methoxy-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;propane (PubChem CID 168905203) has the molecular formula C18H22F3NO2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-methoxy-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;propane.

Molecular Properties

Compound Name3-methoxy-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;propane
PubChem CID168905203
Molecular FormulaC18H22F3NO2
Molecular Weight341.37 g/mol
Exact Mass341.16
IUPAC Name3-methoxy-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;propane
SMILESCCC.COc1cc(N)cc(-c2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C15H14F3NO2.C3H8/c1-9-13(7-11(19)8-14(9)20-2)10-3-5-12(6-4-10)21-15(16,17)18;1-3-2/h3-8H,19H2,1-2H3;3H2,1-2H3
InChIKeyFJEBJYYGSZJYHG-UHFFFAOYSA-N
XLogP5.57
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.37
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,7-diamino-4-(4-methoxyphenyl)-4H-chromene-3-carbonitrile
CID 2839021
4-Methoxy-2-naphthylamine
CID 151041
2,7-diamino-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile
CID 2838911
5-(Trifluoromethyl)-m-anisidine
CID 605671
4,4'-Methanediylbis(3-methoxyaniline)
CID 750093
2-Methoxy-[1,1'-biphenyl]-4-amine
CID 521773
2,2'-Dimethoxybiphenyl-4,4'-diamine
CID 618483
3-(2-Methoxyphenyl)aniline
CID 2759566
7-Methoxy-9h-fluoren-2-amine
CID 247042
2,5-dimethoxy-4-[(E)-2-phenylethenyl]aniline
CID 44318573
3-Methoxynaphthalen-1-amine
CID 15868948
4-Phenyl-m-anisidine hcl
CID 2760361

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;propane?
The IUPAC name of 3-methoxy-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;propane (CID 168905203) is 3-methoxy-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;propane.
What is the SMILES notation for 3-methoxy-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;propane?
The canonical SMILES for 3-methoxy-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;propane is CCC.COc1cc(N)cc(-c2ccc(OC(F)(F)F)cc2)c1C.
What is the InChIKey of 3-methoxy-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;propane?
The InChIKey is FJEBJYYGSZJYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO2.C3H8/c1-9-13(7-11(19)8-14(9)20-2)10-3-5-12(6-4-10)21-15(16,17)18;1-3-2/h3-8H,19H2,1-2H3;3H2,1-2H3.
What are the key properties of 3-methoxy-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;propane?
3-methoxy-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;propane has a molecular weight of 341.37 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;propane is sourced from PubChem (CID 168905203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).