2,3-dimethyl-N-[4-[2-[3-(trifluoromethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclohexa-2,4-dien-1-yl]aniline

C30H25F6N — CID 91147351

IUPAC2,3-dimethyl-N-[4-[2-[3-(trifluoromethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclohexa-2,4-dien-1-yl]aniline
SMILESCc1cccc(NC2C=CC(C=C(c3ccc(C(F)(F)F)cc3)c3cccc(C(F)(F)F)c3)=CC2)c1C
InChIInChI=1S/C30H25F6N/c1-19-5-3-8-28(20(19)2)37-26-15-9-21(10-16-26)17-27(22-11-13-24(14-12-22)29(31,32)33)23-6-4-7-25(18-23)30(34,35)36/h3-15,17-18,26,37H,16H2,1-2H3
InChIKeyIIUIGQWONIUZNO-UHFFFAOYSA-N
MW513.53 g/mol
LogP9.14
Rot. Bonds5

About 2,3-dimethyl-N-[4-[2-[3-(trifluoromethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclohexa-2,4-dien-1-yl]aniline

2,3-dimethyl-N-[4-[2-[3-(trifluoromethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclohexa-2,4-dien-1-yl]aniline (PubChem CID 91147351) has the molecular formula C30H25F6N and a molecular weight of 513.53 g/mol. Its IUPAC name is 2,3-dimethyl-N-[4-[2-[3-(trifluoromethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclohexa-2,4-dien-1-yl]aniline.

Molecular Properties

Compound Name2,3-dimethyl-N-[4-[2-[3-(trifluoromethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclohexa-2,4-dien-1-yl]aniline
PubChem CID91147351
Molecular FormulaC30H25F6N
Molecular Weight513.53 g/mol
Exact Mass513.19
IUPAC Name2,3-dimethyl-N-[4-[2-[3-(trifluoromethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclohexa-2,4-dien-1-yl]aniline
SMILESCc1cccc(NC2C=CC(C=C(c3ccc(C(F)(F)F)cc3)c3cccc(C(F)(F)F)c3)=CC2)c1C
InChIInChI=1S/C30H25F6N/c1-19-5-3-8-28(20(19)2)37-26-15-9-21(10-16-26)17-27(22-11-13-24(14-12-22)29(31,32)33)23-6-4-7-25(18-23)30(34,35)36/h3-15,17-18,26,37H,16H2,1-2H3
InChIKeyIIUIGQWONIUZNO-UHFFFAOYSA-N
XLogP9.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.53
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(2,3-dimethylphenyl)-3-(trifluoromethyl)benzamide
CID 850563
N-(2,3-dimethylphenyl)-4-(trifluoromethyl)benzamide
CID 2102456
1-[(E)-2-fluoro-1-(4-methylphenyl)ethenyl]-3-(trifluoromethyl)benzene
CID 102166579
N'-(2,3-dimethylphenyl)-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 54809449
(Z)-N,N-dimethyl-3-phenyl-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 20838992
(E)-N,N-dimethyl-3-phenyl-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride
CID 6437916
1-(2,3-dimethylphenyl)-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 6905753
N-(2,3-dimethylphenyl)-2,2-dimethyl-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108968157
1-(2,3-dimethylphenyl)-3-[3-(trifluoromethyl)anilino]thiourea
CID 8625972
3-[[2-(2,3-dimethylanilino)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54815970
1-(2,3-dimethylphenyl)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea
CID 5010709
1,2-bis[2-[2-[(Z)-2-phenyl-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]ethenyl]benzene
CID 160707520

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-N-[4-[2-[3-(trifluoromethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclohexa-2,4-dien-1-yl]aniline?
The IUPAC name of 2,3-dimethyl-N-[4-[2-[3-(trifluoromethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclohexa-2,4-dien-1-yl]aniline (CID 91147351) is 2,3-dimethyl-N-[4-[2-[3-(trifluoromethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclohexa-2,4-dien-1-yl]aniline.
What is the SMILES notation for 2,3-dimethyl-N-[4-[2-[3-(trifluoromethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclohexa-2,4-dien-1-yl]aniline?
The canonical SMILES for 2,3-dimethyl-N-[4-[2-[3-(trifluoromethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclohexa-2,4-dien-1-yl]aniline is Cc1cccc(NC2C=CC(C=C(c3ccc(C(F)(F)F)cc3)c3cccc(C(F)(F)F)c3)=CC2)c1C.
What is the InChIKey of 2,3-dimethyl-N-[4-[2-[3-(trifluoromethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclohexa-2,4-dien-1-yl]aniline?
The InChIKey is IIUIGQWONIUZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F6N/c1-19-5-3-8-28(20(19)2)37-26-15-9-21(10-16-26)17-27(22-11-13-24(14-12-22)29(31,32)33)23-6-4-7-25(18-23)30(34,35)36/h3-15,17-18,26,37H,16H2,1-2H3.
What are the key properties of 2,3-dimethyl-N-[4-[2-[3-(trifluoromethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclohexa-2,4-dien-1-yl]aniline?
2,3-dimethyl-N-[4-[2-[3-(trifluoromethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclohexa-2,4-dien-1-yl]aniline has a molecular weight of 513.53 g/mol, XLogP of 9.14, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-N-[4-[2-[3-(trifluoromethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclohexa-2,4-dien-1-yl]aniline is sourced from PubChem (CID 91147351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).