4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride

C23H30ClF3N2O — CID 67673628

IUPAC4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride
SMILESCCCCN1CC[C@H](c2ccc(N)cc2)[C@@H](COc2ccc(C(F)(F)F)cc2)C1.Cl
InChIInChI=1S/C23H29F3N2O.ClH/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;1H/t18-,22-;/m1./s1
InChIKeyODLOIPKLNGCPCY-TVNLMDKXSA-N
MW442.95 g/mol
LogP5.99
Rot. Bonds7

About 4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride

4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride (PubChem CID 67673628) has the molecular formula C23H30ClF3N2O and a molecular weight of 442.95 g/mol. Its IUPAC name is 4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride.

Molecular Properties

Compound Name4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride
PubChem CID67673628
Molecular FormulaC23H30ClF3N2O
Molecular Weight442.95 g/mol
Exact Mass442.20
IUPAC Name4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride
SMILESCCCCN1CC[C@H](c2ccc(N)cc2)[C@@H](COc2ccc(C(F)(F)F)cc2)C1.Cl
InChIInChI=1S/C23H29F3N2O.ClH/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;1H/t18-,22-;/m1./s1
InChIKeyODLOIPKLNGCPCY-TVNLMDKXSA-N
XLogP5.99
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.95
LogP ≤ 55.99
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-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride?
The IUPAC name of 4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride (CID 67673628) is 4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride.
What is the SMILES notation for 4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride?
The canonical SMILES for 4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride is CCCCN1CC[C@H](c2ccc(N)cc2)[C@@H](COc2ccc(C(F)(F)F)cc2)C1.Cl.
What is the InChIKey of 4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride?
The InChIKey is ODLOIPKLNGCPCY-TVNLMDKXSA-N. The full InChI is InChI=1S/C23H29F3N2O.ClH/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;1H/t18-,22-;/m1./s1.
What are the key properties of 4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride?
4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride has a molecular weight of 442.95 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride is sourced from PubChem (CID 67673628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).