4-[3-(dimethylamino)propyl]-N-[3-[2-methyl-4-(trifluoromethyl)phenoxy]prop-1-en-2-yl]aniline

C22H27F3N2O — CID 89175454

IUPAC4-[3-(dimethylamino)propyl]-N-[3-[2-methyl-4-(trifluoromethyl)phenoxy]prop-1-en-2-yl]aniline
SMILESC=C(COc1ccc(C(F)(F)F)cc1C)Nc1ccc(CCCN(C)C)cc1
InChIInChI=1S/C22H27F3N2O/c1-16-14-19(22(23,24)25)9-12-21(16)28-15-17(2)26-20-10-7-18(8-11-20)6-5-13-27(3)4/h7-12,14,26H,2,5-6,13,15H2,1,3-4H3
InChIKeyAVLBYVAURLAKAQ-UHFFFAOYSA-N
MW392.47 g/mol
LogP5.51
Rot. Bonds9

About 4-[3-(dimethylamino)propyl]-N-[3-[2-methyl-4-(trifluoromethyl)phenoxy]prop-1-en-2-yl]aniline

4-[3-(dimethylamino)propyl]-N-[3-[2-methyl-4-(trifluoromethyl)phenoxy]prop-1-en-2-yl]aniline (PubChem CID 89175454) has the molecular formula C22H27F3N2O and a molecular weight of 392.47 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propyl]-N-[3-[2-methyl-4-(trifluoromethyl)phenoxy]prop-1-en-2-yl]aniline.

Molecular Properties

Compound Name4-[3-(dimethylamino)propyl]-N-[3-[2-methyl-4-(trifluoromethyl)phenoxy]prop-1-en-2-yl]aniline
PubChem CID89175454
Molecular FormulaC22H27F3N2O
Molecular Weight392.47 g/mol
Exact Mass392.21
IUPAC Name4-[3-(dimethylamino)propyl]-N-[3-[2-methyl-4-(trifluoromethyl)phenoxy]prop-1-en-2-yl]aniline
SMILESC=C(COc1ccc(C(F)(F)F)cc1C)Nc1ccc(CCCN(C)C)cc1
InChIInChI=1S/C22H27F3N2O/c1-16-14-19(22(23,24)25)9-12-21(16)28-15-17(2)26-20-10-7-18(8-11-20)6-5-13-27(3)4/h7-12,14,26H,2,5-6,13,15H2,1,3-4H3
InChIKeyAVLBYVAURLAKAQ-UHFFFAOYSA-N
XLogP5.51
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.47
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propyl]-N-[3-[2-methyl-4-(trifluoromethyl)phenoxy]prop-1-en-2-yl]aniline?
The IUPAC name of 4-[3-(dimethylamino)propyl]-N-[3-[2-methyl-4-(trifluoromethyl)phenoxy]prop-1-en-2-yl]aniline (CID 89175454) is 4-[3-(dimethylamino)propyl]-N-[3-[2-methyl-4-(trifluoromethyl)phenoxy]prop-1-en-2-yl]aniline.
What is the SMILES notation for 4-[3-(dimethylamino)propyl]-N-[3-[2-methyl-4-(trifluoromethyl)phenoxy]prop-1-en-2-yl]aniline?
The canonical SMILES for 4-[3-(dimethylamino)propyl]-N-[3-[2-methyl-4-(trifluoromethyl)phenoxy]prop-1-en-2-yl]aniline is C=C(COc1ccc(C(F)(F)F)cc1C)Nc1ccc(CCCN(C)C)cc1.
What is the InChIKey of 4-[3-(dimethylamino)propyl]-N-[3-[2-methyl-4-(trifluoromethyl)phenoxy]prop-1-en-2-yl]aniline?
The InChIKey is AVLBYVAURLAKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O/c1-16-14-19(22(23,24)25)9-12-21(16)28-15-17(2)26-20-10-7-18(8-11-20)6-5-13-27(3)4/h7-12,14,26H,2,5-6,13,15H2,1,3-4H3.
What are the key properties of 4-[3-(dimethylamino)propyl]-N-[3-[2-methyl-4-(trifluoromethyl)phenoxy]prop-1-en-2-yl]aniline?
4-[3-(dimethylamino)propyl]-N-[3-[2-methyl-4-(trifluoromethyl)phenoxy]prop-1-en-2-yl]aniline has a molecular weight of 392.47 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propyl]-N-[3-[2-methyl-4-(trifluoromethyl)phenoxy]prop-1-en-2-yl]aniline is sourced from PubChem (CID 89175454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).