4-methyl-2,6-bis[3-(trifluoromethoxy)phenyl]aniline

C21H15F6NO2 — CID 23628482

IUPAC4-methyl-2,6-bis[3-(trifluoromethoxy)phenyl]aniline
SMILESCc1cc(-c2cccc(OC(F)(F)F)c2)c(N)c(-c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C21H15F6NO2/c1-12-8-17(13-4-2-6-15(10-13)29-20(22,23)24)19(28)18(9-12)14-5-3-7-16(11-14)30-21(25,26)27/h2-11H,28H2,1H3
InChIKeyKSLAONXRBRTYPJ-UHFFFAOYSA-N
MW427.34 g/mol
LogP6.71
Rot. Bonds4

About 4-methyl-2,6-bis[3-(trifluoromethoxy)phenyl]aniline

4-methyl-2,6-bis[3-(trifluoromethoxy)phenyl]aniline (PubChem CID 23628482) has the molecular formula C21H15F6NO2 and a molecular weight of 427.34 g/mol. Its IUPAC name is 4-methyl-2,6-bis[3-(trifluoromethoxy)phenyl]aniline.

Molecular Properties

Compound Name4-methyl-2,6-bis[3-(trifluoromethoxy)phenyl]aniline
PubChem CID23628482
Molecular FormulaC21H15F6NO2
Molecular Weight427.34 g/mol
Exact Mass427.10
IUPAC Name4-methyl-2,6-bis[3-(trifluoromethoxy)phenyl]aniline
SMILESCc1cc(-c2cccc(OC(F)(F)F)c2)c(N)c(-c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C21H15F6NO2/c1-12-8-17(13-4-2-6-15(10-13)29-20(22,23)24)19(28)18(9-12)14-5-3-7-16(11-14)30-21(25,26)27/h2-11H,28H2,1H3
InChIKeyKSLAONXRBRTYPJ-UHFFFAOYSA-N
XLogP6.71
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.34
LogP ≤ 56.71
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-methyl-3-[3-(trifluoromethoxy)phenyl]aniline
CID 107626546
2-methyl-4-[3-(trifluoromethoxy)phenyl]pyridin-3-amine
CID 133086749
1-methyl-2-[3-(trifluoromethoxy)phenyl]benzene
CID 18715807
2-[4-methyl-2-[3-(trifluoromethoxy)phenyl]phenyl]ethanamine
CID 164888223
1,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]benzene
CID 57085724
3-methyl-4-[3-(trifluoromethoxy)phenyl]thiophene
CID 145460723
2-fluoro-3-[3-(trifluoromethoxy)phenyl]aniline
CID 134624108
1-methyl-3-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzene
CID 169072366
4-methoxy-2-[3-(trifluoromethoxy)phenyl]aniline
CID 156613139
3-[3-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)aniline
CID 134624116
2,4-dimethyl-5-[3-(trifluoromethoxy)phenyl]pyrimidine
CID 119023762
2-[4-methyl-2-[3-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 172650218

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,6-bis[3-(trifluoromethoxy)phenyl]aniline?
The IUPAC name of 4-methyl-2,6-bis[3-(trifluoromethoxy)phenyl]aniline (CID 23628482) is 4-methyl-2,6-bis[3-(trifluoromethoxy)phenyl]aniline.
What is the SMILES notation for 4-methyl-2,6-bis[3-(trifluoromethoxy)phenyl]aniline?
The canonical SMILES for 4-methyl-2,6-bis[3-(trifluoromethoxy)phenyl]aniline is Cc1cc(-c2cccc(OC(F)(F)F)c2)c(N)c(-c2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of 4-methyl-2,6-bis[3-(trifluoromethoxy)phenyl]aniline?
The InChIKey is KSLAONXRBRTYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6NO2/c1-12-8-17(13-4-2-6-15(10-13)29-20(22,23)24)19(28)18(9-12)14-5-3-7-16(11-14)30-21(25,26)27/h2-11H,28H2,1H3.
What are the key properties of 4-methyl-2,6-bis[3-(trifluoromethoxy)phenyl]aniline?
4-methyl-2,6-bis[3-(trifluoromethoxy)phenyl]aniline has a molecular weight of 427.34 g/mol, XLogP of 6.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,6-bis[3-(trifluoromethoxy)phenyl]aniline is sourced from PubChem (CID 23628482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).