3-[(3,5-dimethylphenyl)methoxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline

C24H22F5NO — CID 141062796

IUPAC3-[(3,5-dimethylphenyl)methoxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline
SMILESCc1cc(C)cc(COc2cccc(NCc3cccc(C(F)(F)C(F)(F)F)c3)c2)c1
InChIInChI=1S/C24H22F5NO/c1-16-9-17(2)11-19(10-16)15-31-22-8-4-7-21(13-22)30-14-18-5-3-6-20(12-18)23(25,26)24(27,28)29/h3-13,30H,14-15H2,1-2H3
InChIKeyJASNQFWNOZZIQH-UHFFFAOYSA-N
MW435.44 g/mol
LogP7.15
Rot. Bonds7

About 3-[(3,5-dimethylphenyl)methoxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline

3-[(3,5-dimethylphenyl)methoxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline (PubChem CID 141062796) has the molecular formula C24H22F5NO and a molecular weight of 435.44 g/mol. Its IUPAC name is 3-[(3,5-dimethylphenyl)methoxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name3-[(3,5-dimethylphenyl)methoxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline
PubChem CID141062796
Molecular FormulaC24H22F5NO
Molecular Weight435.44 g/mol
Exact Mass435.16
IUPAC Name3-[(3,5-dimethylphenyl)methoxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline
SMILESCc1cc(C)cc(COc2cccc(NCc3cccc(C(F)(F)C(F)(F)F)c3)c2)c1
InChIInChI=1S/C24H22F5NO/c1-16-9-17(2)11-19(10-16)15-31-22-8-4-7-21(13-22)30-14-18-5-3-6-20(12-18)23(25,26)24(27,28)29/h3-13,30H,14-15H2,1-2H3
InChIKeyJASNQFWNOZZIQH-UHFFFAOYSA-N
XLogP7.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.44
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]aniline
CID 141062749
N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyaniline
CID 141060077
N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]aniline
CID 141062764
3-(5-bromo-2-fluorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline
CID 141060031
3-[[2-(difluoromethoxy)-4-pyridinyl]oxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline
CID 141062795
N-benzyl-3-phenylmethoxyaniline
CID 54801332
N-[2-(3,5-dimethylphenoxy)ethyl]-3-phenylmethoxyaniline
CID 54801279
3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]aniline
CID 141060105
1,3-dimethyl-5-[(3-methylphenoxy)methyl]benzene
CID 60644540
N-[[3-(2-methylpropoxy)phenyl]methyl]-3-phenylmethoxyaniline
CID 54801649
N-[(2-methylphenyl)methyl]-3-phenylmethoxyaniline
CID 54801284
N-[(4-methoxyphenyl)methyl]-3-phenylmethoxyaniline
CID 54801333

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylphenyl)methoxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline?
The IUPAC name of 3-[(3,5-dimethylphenyl)methoxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline (CID 141062796) is 3-[(3,5-dimethylphenyl)methoxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline.
What is the SMILES notation for 3-[(3,5-dimethylphenyl)methoxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline?
The canonical SMILES for 3-[(3,5-dimethylphenyl)methoxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline is Cc1cc(C)cc(COc2cccc(NCc3cccc(C(F)(F)C(F)(F)F)c3)c2)c1.
What is the InChIKey of 3-[(3,5-dimethylphenyl)methoxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline?
The InChIKey is JASNQFWNOZZIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F5NO/c1-16-9-17(2)11-19(10-16)15-31-22-8-4-7-21(13-22)30-14-18-5-3-6-20(12-18)23(25,26)24(27,28)29/h3-13,30H,14-15H2,1-2H3.
What are the key properties of 3-[(3,5-dimethylphenyl)methoxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline?
3-[(3,5-dimethylphenyl)methoxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline has a molecular weight of 435.44 g/mol, XLogP of 7.15, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylphenyl)methoxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline is sourced from PubChem (CID 141062796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).