4-[1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline

C23H29F3N2O — CID 19014464

IUPAC4-[1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline
SMILESCCCCN1CCC(c2ccc(N)cc2)C(COc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C23H29F3N2O/c1-2-3-13-28-14-12-22(17-4-8-20(27)9-5-17)18(15-28)16-29-21-10-6-19(7-11-21)23(24,25)26/h4-11,18,22H,2-3,12-16,27H2,1H3
InChIKeyCQTARLUVWTURDK-UHFFFAOYSA-N
MW406.49 g/mol
LogP5.57
Rot. Bonds7

About 4-[1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline

4-[1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline (PubChem CID 19014464) has the molecular formula C23H29F3N2O and a molecular weight of 406.49 g/mol. Its IUPAC name is 4-[1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline.

Molecular Properties

Compound Name4-[1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline
PubChem CID19014464
Molecular FormulaC23H29F3N2O
Molecular Weight406.49 g/mol
Exact Mass406.22
IUPAC Name4-[1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline
SMILESCCCCN1CCC(c2ccc(N)cc2)C(COc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C23H29F3N2O/c1-2-3-13-28-14-12-22(17-4-8-20(27)9-5-17)18(15-28)16-29-21-10-6-19(7-11-21)23(24,25)26/h4-11,18,22H,2-3,12-16,27H2,1H3
InChIKeyCQTARLUVWTURDK-UHFFFAOYSA-N
XLogP5.57
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline?
The IUPAC name of 4-[1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline (CID 19014464) is 4-[1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline.
What is the SMILES notation for 4-[1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline?
The canonical SMILES for 4-[1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline is CCCCN1CCC(c2ccc(N)cc2)C(COc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 4-[1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline?
The InChIKey is CQTARLUVWTURDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N2O/c1-2-3-13-28-14-12-22(17-4-8-20(27)9-5-17)18(15-28)16-29-21-10-6-19(7-11-21)23(24,25)26/h4-11,18,22H,2-3,12-16,27H2,1H3.
What are the key properties of 4-[1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline?
4-[1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline has a molecular weight of 406.49 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline is sourced from PubChem (CID 19014464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).