(3S,4R)-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride

C22H29ClFNO — CID 67842104

IUPAC(3S,4R)-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride
SMILESCC(C)(C)c1ccc(OC[C@@H]2CNCC[C@H]2c2ccc(F)cc2)cc1.Cl
InChIInChI=1S/C22H28FNO.ClH/c1-22(2,3)18-6-10-20(11-7-18)25-15-17-14-24-13-12-21(17)16-4-8-19(23)9-5-16;/h4-11,17,21,24H,12-15H2,1-3H3;1H/t17-,21-;/m0./s1
InChIKeyKTLFIRFDLNFRRU-PVMVIUQGSA-N
MW377.93 g/mol
LogP5.32
Rot. Bonds4

About (3S,4R)-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride

(3S,4R)-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride (PubChem CID 67842104) has the molecular formula C22H29ClFNO and a molecular weight of 377.93 g/mol. Its IUPAC name is (3S,4R)-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride
PubChem CID67842104
Molecular FormulaC22H29ClFNO
Molecular Weight377.93 g/mol
Exact Mass377.19
IUPAC Name(3S,4R)-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride
SMILESCC(C)(C)c1ccc(OC[C@@H]2CNCC[C@H]2c2ccc(F)cc2)cc1.Cl
InChIInChI=1S/C22H28FNO.ClH/c1-22(2,3)18-6-10-20(11-7-18)25-15-17-14-24-13-12-21(17)16-4-8-19(23)9-5-16;/h4-11,17,21,24H,12-15H2,1-3H3;1H/t17-,21-;/m0./s1
InChIKeyKTLFIRFDLNFRRU-PVMVIUQGSA-N
XLogP5.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.93
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride?
The IUPAC name of (3S,4R)-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride (CID 67842104) is (3S,4R)-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride.
What is the SMILES notation for (3S,4R)-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride?
The canonical SMILES for (3S,4R)-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride is CC(C)(C)c1ccc(OC[C@@H]2CNCC[C@H]2c2ccc(F)cc2)cc1.Cl.
What is the InChIKey of (3S,4R)-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride?
The InChIKey is KTLFIRFDLNFRRU-PVMVIUQGSA-N. The full InChI is InChI=1S/C22H28FNO.ClH/c1-22(2,3)18-6-10-20(11-7-18)25-15-17-14-24-13-12-21(17)16-4-8-19(23)9-5-16;/h4-11,17,21,24H,12-15H2,1-3H3;1H/t17-,21-;/m0./s1.
What are the key properties of (3S,4R)-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride?
(3S,4R)-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride has a molecular weight of 377.93 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride is sourced from PubChem (CID 67842104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).