3-(1-butylpiperidin-3-yl)-N-[4-(trifluoromethyl)phenyl]aniline

C22H27F3N2 — CID 123929588

IUPAC3-(1-butylpiperidin-3-yl)-N-[4-(trifluoromethyl)phenyl]aniline
SMILESCCCCN1CCCC(c2cccc(Nc3ccc(C(F)(F)F)cc3)c2)C1
InChIInChI=1S/C22H27F3N2/c1-2-3-13-27-14-5-7-18(16-27)17-6-4-8-21(15-17)26-20-11-9-19(10-12-20)22(23,24)25/h4,6,8-12,15,18,26H,2-3,5,7,13-14,16H2,1H3
InChIKeyTYCRNCLZCHDCLI-UHFFFAOYSA-N
MW376.47 g/mol
LogP6.43
Rot. Bonds6

About 3-(1-butylpiperidin-3-yl)-N-[4-(trifluoromethyl)phenyl]aniline

3-(1-butylpiperidin-3-yl)-N-[4-(trifluoromethyl)phenyl]aniline (PubChem CID 123929588) has the molecular formula C22H27F3N2 and a molecular weight of 376.47 g/mol. Its IUPAC name is 3-(1-butylpiperidin-3-yl)-N-[4-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name3-(1-butylpiperidin-3-yl)-N-[4-(trifluoromethyl)phenyl]aniline
PubChem CID123929588
Molecular FormulaC22H27F3N2
Molecular Weight376.47 g/mol
Exact Mass376.21
IUPAC Name3-(1-butylpiperidin-3-yl)-N-[4-(trifluoromethyl)phenyl]aniline
SMILESCCCCN1CCCC(c2cccc(Nc3ccc(C(F)(F)F)cc3)c2)C1
InChIInChI=1S/C22H27F3N2/c1-2-3-13-27-14-5-7-18(16-27)17-6-4-8-21(15-17)26-20-11-9-19(10-12-20)22(23,24)25/h4,6,8-12,15,18,26H,2-3,5,7,13-14,16H2,1H3
InChIKeyTYCRNCLZCHDCLI-UHFFFAOYSA-N
XLogP6.43
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.47
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(1-butylpiperidin-3-yl)-N-[4-(trifluoromethyl)phenyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-butylpiperidin-3-yl)-N-[4-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 3-(1-butylpiperidin-3-yl)-N-[4-(trifluoromethyl)phenyl]aniline (CID 123929588) is 3-(1-butylpiperidin-3-yl)-N-[4-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 3-(1-butylpiperidin-3-yl)-N-[4-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 3-(1-butylpiperidin-3-yl)-N-[4-(trifluoromethyl)phenyl]aniline is CCCCN1CCCC(c2cccc(Nc3ccc(C(F)(F)F)cc3)c2)C1.
What is the InChIKey of 3-(1-butylpiperidin-3-yl)-N-[4-(trifluoromethyl)phenyl]aniline?
The InChIKey is TYCRNCLZCHDCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2/c1-2-3-13-27-14-5-7-18(16-27)17-6-4-8-21(15-17)26-20-11-9-19(10-12-20)22(23,24)25/h4,6,8-12,15,18,26H,2-3,5,7,13-14,16H2,1H3.
What are the key properties of 3-(1-butylpiperidin-3-yl)-N-[4-(trifluoromethyl)phenyl]aniline?
3-(1-butylpiperidin-3-yl)-N-[4-(trifluoromethyl)phenyl]aniline has a molecular weight of 376.47 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butylpiperidin-3-yl)-N-[4-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 123929588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).