4-chloro-N-[cyclobutylidene-[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(trifluoromethyl)aniline

C22H24ClF3N2O — CID 155072703

IUPAC4-chloro-N-[cyclobutylidene-[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(trifluoromethyl)aniline
SMILESCN(C)CCOc1ccccc1C(Nc1ccc(Cl)c(C(F)(F)F)c1)=C1CCC1
InChIInChI=1S/C22H24ClF3N2O/c1-28(2)12-13-29-20-9-4-3-8-17(20)21(15-6-5-7-15)27-16-10-11-19(23)18(14-16)22(24,25)26/h3-4,8-11,14,27H,5-7,12-13H2,1-2H3
InChIKeyYNICEZWYFFJSSG-UHFFFAOYSA-N
MW424.89 g/mol
LogP6.31
Rot. Bonds7

About 4-chloro-N-[cyclobutylidene-[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(trifluoromethyl)aniline

4-chloro-N-[cyclobutylidene-[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(trifluoromethyl)aniline (PubChem CID 155072703) has the molecular formula C22H24ClF3N2O and a molecular weight of 424.89 g/mol. Its IUPAC name is 4-chloro-N-[cyclobutylidene-[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-[cyclobutylidene-[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(trifluoromethyl)aniline
PubChem CID155072703
Molecular FormulaC22H24ClF3N2O
Molecular Weight424.89 g/mol
Exact Mass424.15
IUPAC Name4-chloro-N-[cyclobutylidene-[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(trifluoromethyl)aniline
SMILESCN(C)CCOc1ccccc1C(Nc1ccc(Cl)c(C(F)(F)F)c1)=C1CCC1
InChIInChI=1S/C22H24ClF3N2O/c1-28(2)12-13-29-20-9-4-3-8-17(20)21(15-6-5-7-15)27-16-10-11-19(23)18(14-16)22(24,25)26/h3-4,8-11,14,27H,5-7,12-13H2,1-2H3
InChIKeyYNICEZWYFFJSSG-UHFFFAOYSA-N
XLogP6.31
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.89
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethoxy]benzamide;2-ethoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 161187250
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyclopentyloxy-6-[2-(dimethylamino)ethoxy]benzamide
CID 53246219
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(dimethylamino)propoxy]-6-methylbenzamide
CID 129087176
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethoxybenzamide
CID 729859
N-(4-chloro-3-fluoroiodanuidylphenyl)-2-[2-(dimethylamino)ethoxy]benzamide
CID 163510336
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(dimethylamino)propyl]oxamide
CID 108515808
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-[2-(dimethylamino)-2-oxoethoxy]-N-methylbenzamide
CID 33086234
2-(2-chlorophenoxy)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 19171328
N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 166208969
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-(difluoromethoxy)-N-methylbenzamide
CID 16546518
2-[2-(dimethylamino)ethoxy]-N-(3-methylphenyl)benzamide
CID 86991936
3-(2-butoxyphenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4992698

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[cyclobutylidene-[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-chloro-N-[cyclobutylidene-[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(trifluoromethyl)aniline (CID 155072703) is 4-chloro-N-[cyclobutylidene-[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-chloro-N-[cyclobutylidene-[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-chloro-N-[cyclobutylidene-[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(trifluoromethyl)aniline is CN(C)CCOc1ccccc1C(Nc1ccc(Cl)c(C(F)(F)F)c1)=C1CCC1.
What is the InChIKey of 4-chloro-N-[cyclobutylidene-[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(trifluoromethyl)aniline?
The InChIKey is YNICEZWYFFJSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N2O/c1-28(2)12-13-29-20-9-4-3-8-17(20)21(15-6-5-7-15)27-16-10-11-19(23)18(14-16)22(24,25)26/h3-4,8-11,14,27H,5-7,12-13H2,1-2H3.
What are the key properties of 4-chloro-N-[cyclobutylidene-[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(trifluoromethyl)aniline?
4-chloro-N-[cyclobutylidene-[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(trifluoromethyl)aniline has a molecular weight of 424.89 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[cyclobutylidene-[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 155072703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).