3-[4-(1,1-difluoroethyl)phenyl]-4-methyl-5-[(E)-2-methylbut-1-enoxy]aniline

C20H23F2NO — CID 168905147

IUPAC3-[4-(1,1-difluoroethyl)phenyl]-4-methyl-5-[(E)-2-methylbut-1-enoxy]aniline
SMILESCC/C(C)=C/Oc1cc(N)cc(-c2ccc(C(C)(F)F)cc2)c1C
InChIInChI=1S/C20H23F2NO/c1-5-13(2)12-24-19-11-17(23)10-18(14(19)3)15-6-8-16(9-7-15)20(4,21)22/h6-12H,5,23H2,1-4H3/b13-12+
InChIKeyKRTRYGPEISPZDT-OUKQBFOZSA-N
MW331.41 g/mol
LogP6.05
Rot. Bonds5

About 3-[4-(1,1-difluoroethyl)phenyl]-4-methyl-5-[(E)-2-methylbut-1-enoxy]aniline

3-[4-(1,1-difluoroethyl)phenyl]-4-methyl-5-[(E)-2-methylbut-1-enoxy]aniline (PubChem CID 168905147) has the molecular formula C20H23F2NO and a molecular weight of 331.41 g/mol. Its IUPAC name is 3-[4-(1,1-difluoroethyl)phenyl]-4-methyl-5-[(E)-2-methylbut-1-enoxy]aniline.

Molecular Properties

Compound Name3-[4-(1,1-difluoroethyl)phenyl]-4-methyl-5-[(E)-2-methylbut-1-enoxy]aniline
PubChem CID168905147
Molecular FormulaC20H23F2NO
Molecular Weight331.41 g/mol
Exact Mass331.17
IUPAC Name3-[4-(1,1-difluoroethyl)phenyl]-4-methyl-5-[(E)-2-methylbut-1-enoxy]aniline
SMILESCC/C(C)=C/Oc1cc(N)cc(-c2ccc(C(C)(F)F)cc2)c1C
InChIInChI=1S/C20H23F2NO/c1-5-13(2)12-24-19-11-17(23)10-18(14(19)3)15-6-8-16(9-7-15)20(4,21)22/h6-12H,5,23H2,1-4H3/b13-12+
InChIKeyKRTRYGPEISPZDT-OUKQBFOZSA-N
XLogP6.05
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.41
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-Methoxy-2-naphthylamine
CID 151041
4-{[5-Methyl-2-(propan-2-yl)phenoxy]methyl}aniline
CID 721780
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
3-Benzyloxy-4-methyl-phenylamine
CID 2794625
3-Ethoxy-5-(trifluoromethyl)aniline
CID 69750093
4-Phenyl-m-anisidine hcl
CID 2760361
3-Methoxy-4-(trifluoromethyl)aniline
CID 13750441
3-Fluoro-3'-methoxy[1,1'-biphenyl]-4-amine
CID 20100067

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-difluoroethyl)phenyl]-4-methyl-5-[(E)-2-methylbut-1-enoxy]aniline?
The IUPAC name of 3-[4-(1,1-difluoroethyl)phenyl]-4-methyl-5-[(E)-2-methylbut-1-enoxy]aniline (CID 168905147) is 3-[4-(1,1-difluoroethyl)phenyl]-4-methyl-5-[(E)-2-methylbut-1-enoxy]aniline.
What is the SMILES notation for 3-[4-(1,1-difluoroethyl)phenyl]-4-methyl-5-[(E)-2-methylbut-1-enoxy]aniline?
The canonical SMILES for 3-[4-(1,1-difluoroethyl)phenyl]-4-methyl-5-[(E)-2-methylbut-1-enoxy]aniline is CC/C(C)=C/Oc1cc(N)cc(-c2ccc(C(C)(F)F)cc2)c1C.
What is the InChIKey of 3-[4-(1,1-difluoroethyl)phenyl]-4-methyl-5-[(E)-2-methylbut-1-enoxy]aniline?
The InChIKey is KRTRYGPEISPZDT-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H23F2NO/c1-5-13(2)12-24-19-11-17(23)10-18(14(19)3)15-6-8-16(9-7-15)20(4,21)22/h6-12H,5,23H2,1-4H3/b13-12+.
What are the key properties of 3-[4-(1,1-difluoroethyl)phenyl]-4-methyl-5-[(E)-2-methylbut-1-enoxy]aniline?
3-[4-(1,1-difluoroethyl)phenyl]-4-methyl-5-[(E)-2-methylbut-1-enoxy]aniline has a molecular weight of 331.41 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-difluoroethyl)phenyl]-4-methyl-5-[(E)-2-methylbut-1-enoxy]aniline is sourced from PubChem (CID 168905147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).