(3R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

C16H23ClFNO2 — CID 72898869

IUPAC(3R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
SMILESCOCC[C@]1(O)CCN(Cc2cccc(Cl)c2F)C[C@H]1C
InChIInChI=1S/C16H23ClFNO2/c1-12-10-19(8-6-16(12,20)7-9-21-2)11-13-4-3-5-14(17)15(13)18/h3-5,12,20H,6-11H2,1-2H3/t12-,16-/m1/s1
InChIKeySASTUVDZTJISDR-MLGOLLRUSA-N
MW315.82 g/mol
LogP3.09
Rot. Bonds5

About (3R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

(3R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol (PubChem CID 72898869) has the molecular formula C16H23ClFNO2 and a molecular weight of 315.82 g/mol. Its IUPAC name is (3R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol.

Molecular Properties

Compound Name(3R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
PubChem CID72898869
Molecular FormulaC16H23ClFNO2
Molecular Weight315.82 g/mol
Exact Mass315.14
IUPAC Name(3R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
SMILESCOCC[C@]1(O)CCN(Cc2cccc(Cl)c2F)C[C@H]1C
InChIInChI=1S/C16H23ClFNO2/c1-12-10-19(8-6-16(12,20)7-9-21-2)11-13-4-3-5-14(17)15(13)18/h3-5,12,20H,6-11H2,1-2H3/t12-,16-/m1/s1
InChIKeySASTUVDZTJISDR-MLGOLLRUSA-N
XLogP3.09
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol with MolForge

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Related Compounds

[8-(3-Chloro-4-fluorobenzyl)-2-methyl-2,8-diazaspiro[4.5]dec-4-yl]methyl methyl ether
CID 91922082
[8-[(3-Chloro-4-fluorophenyl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-4-yl]methanol
CID 91921810
[8-[(3-Chloro-2-fluorophenyl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-4-yl]methanol
CID 91921811
[8-(4-Chloro-2-fluorobenzyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]dec-4-yl]methanol
CID 91921814
[8-(4-Chloro-3-fluorobenzyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]dec-4-YL]methanol
CID 91921815
8-[(3-Chlorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane
CID 118743839
[1-[(2-Chloro-6-fluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]methanol
CID 156602318
[8-(3-Chlorobenzyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]dec-4-yl]methanol
CID 91921802
4-[(3-Chloro-2-fluorophenyl)methyl-methylamino]-2-methylbutan-2-ol
CID 50972436
1-[(2-Chloro-6-fluorophenyl)methyl]-3-(methoxymethyl)piperidine
CID 52992935
1-(3-Chloro-2-fluorobenzyl)-4-(hydroxymethyl)-4-azepanol
CID 56904231
(4R)-8-[(3-chloro-4-fluorophenyl)methyl]-4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane
CID 99766005

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol?
The IUPAC name of (3R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol (CID 72898869) is (3R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol.
What is the SMILES notation for (3R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol?
The canonical SMILES for (3R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol is COCC[C@]1(O)CCN(Cc2cccc(Cl)c2F)C[C@H]1C.
What is the InChIKey of (3R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol?
The InChIKey is SASTUVDZTJISDR-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H23ClFNO2/c1-12-10-19(8-6-16(12,20)7-9-21-2)11-13-4-3-5-14(17)15(13)18/h3-5,12,20H,6-11H2,1-2H3/t12-,16-/m1/s1.
What are the key properties of (3R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol?
(3R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol has a molecular weight of 315.82 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol is sourced from PubChem (CID 72898869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).