(3R,4S)-4-(3-chlorophenoxy)-1-methyl-3-phenylpiperidine

C18H20ClNO — CID 12788471

IUPAC(3R,4S)-4-(3-chlorophenoxy)-1-methyl-3-phenylpiperidine
SMILESCN1CC[C@H](Oc2cccc(Cl)c2)[C@H](c2ccccc2)C1
InChIInChI=1S/C18H20ClNO/c1-20-11-10-18(21-16-9-5-8-15(19)12-16)17(13-20)14-6-3-2-4-7-14/h2-9,12,17-18H,10-11,13H2,1H3/t17-,18-/m0/s1
InChIKeyMFSSFRSVQINUSN-ROUUACIJSA-N
MW301.82 g/mol
LogP4.21
Rot. Bonds3

About (3R,4S)-4-(3-chlorophenoxy)-1-methyl-3-phenylpiperidine

(3R,4S)-4-(3-chlorophenoxy)-1-methyl-3-phenylpiperidine (PubChem CID 12788471) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is (3R,4S)-4-(3-chlorophenoxy)-1-methyl-3-phenylpiperidine.

Molecular Properties

Compound Name(3R,4S)-4-(3-chlorophenoxy)-1-methyl-3-phenylpiperidine
PubChem CID12788471
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC Name(3R,4S)-4-(3-chlorophenoxy)-1-methyl-3-phenylpiperidine
SMILESCN1CC[C@H](Oc2cccc(Cl)c2)[C@H](c2ccccc2)C1
InChIInChI=1S/C18H20ClNO/c1-20-11-10-18(21-16-9-5-8-15(19)12-16)17(13-20)14-6-3-2-4-7-14/h2-9,12,17-18H,10-11,13H2,1H3/t17-,18-/m0/s1
InChIKeyMFSSFRSVQINUSN-ROUUACIJSA-N
XLogP4.21
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(3-chlorophenoxy)-1-methyl-3-phenylpiperidine?
The IUPAC name of (3R,4S)-4-(3-chlorophenoxy)-1-methyl-3-phenylpiperidine (CID 12788471) is (3R,4S)-4-(3-chlorophenoxy)-1-methyl-3-phenylpiperidine.
What is the SMILES notation for (3R,4S)-4-(3-chlorophenoxy)-1-methyl-3-phenylpiperidine?
The canonical SMILES for (3R,4S)-4-(3-chlorophenoxy)-1-methyl-3-phenylpiperidine is CN1CC[C@H](Oc2cccc(Cl)c2)[C@H](c2ccccc2)C1.
What is the InChIKey of (3R,4S)-4-(3-chlorophenoxy)-1-methyl-3-phenylpiperidine?
The InChIKey is MFSSFRSVQINUSN-ROUUACIJSA-N. The full InChI is InChI=1S/C18H20ClNO/c1-20-11-10-18(21-16-9-5-8-15(19)12-16)17(13-20)14-6-3-2-4-7-14/h2-9,12,17-18H,10-11,13H2,1H3/t17-,18-/m0/s1.
What are the key properties of (3R,4S)-4-(3-chlorophenoxy)-1-methyl-3-phenylpiperidine?
(3R,4S)-4-(3-chlorophenoxy)-1-methyl-3-phenylpiperidine has a molecular weight of 301.82 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(3-chlorophenoxy)-1-methyl-3-phenylpiperidine is sourced from PubChem (CID 12788471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).