(2S,5R)-5-(2-chloro-3-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-2-methylmorpholine

C19H21ClFNO2 — CID 176961192

IUPAC(2S,5R)-5-(2-chloro-3-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-2-methylmorpholine
SMILESCOc1ccc(CN2C[C@H](C)OC[C@H]2c2cccc(F)c2Cl)cc1
InChIInChI=1S/C19H21ClFNO2/c1-13-10-22(11-14-6-8-15(23-2)9-7-14)18(12-24-13)16-4-3-5-17(21)19(16)20/h3-9,13,18H,10-12H2,1-2H3/t13-,18-/m0/s1
InChIKeyQHKCNMZSECKDIF-UGSOOPFHSA-N
MW349.83 g/mol
LogP4.45
Rot. Bonds4

About (2S,5R)-5-(2-chloro-3-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-2-methylmorpholine

(2S,5R)-5-(2-chloro-3-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-2-methylmorpholine (PubChem CID 176961192) has the molecular formula C19H21ClFNO2 and a molecular weight of 349.83 g/mol. Its IUPAC name is (2S,5R)-5-(2-chloro-3-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-2-methylmorpholine.

Molecular Properties

Compound Name(2S,5R)-5-(2-chloro-3-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-2-methylmorpholine
PubChem CID176961192
Molecular FormulaC19H21ClFNO2
Molecular Weight349.83 g/mol
Exact Mass349.12
IUPAC Name(2S,5R)-5-(2-chloro-3-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-2-methylmorpholine
SMILESCOc1ccc(CN2C[C@H](C)OC[C@H]2c2cccc(F)c2Cl)cc1
InChIInChI=1S/C19H21ClFNO2/c1-13-10-22(11-14-6-8-15(23-2)9-7-14)18(12-24-13)16-4-3-5-17(21)19(16)20/h3-9,13,18H,10-12H2,1-2H3/t13-,18-/m0/s1
InChIKeyQHKCNMZSECKDIF-UGSOOPFHSA-N
XLogP4.45
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.83
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-chloro-3-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-2-methylmorpholine?
The IUPAC name of (2S,5R)-5-(2-chloro-3-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-2-methylmorpholine (CID 176961192) is (2S,5R)-5-(2-chloro-3-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-2-methylmorpholine.
What is the SMILES notation for (2S,5R)-5-(2-chloro-3-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-2-methylmorpholine?
The canonical SMILES for (2S,5R)-5-(2-chloro-3-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-2-methylmorpholine is COc1ccc(CN2C[C@H](C)OC[C@H]2c2cccc(F)c2Cl)cc1.
What is the InChIKey of (2S,5R)-5-(2-chloro-3-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-2-methylmorpholine?
The InChIKey is QHKCNMZSECKDIF-UGSOOPFHSA-N. The full InChI is InChI=1S/C19H21ClFNO2/c1-13-10-22(11-14-6-8-15(23-2)9-7-14)18(12-24-13)16-4-3-5-17(21)19(16)20/h3-9,13,18H,10-12H2,1-2H3/t13-,18-/m0/s1.
What are the key properties of (2S,5R)-5-(2-chloro-3-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-2-methylmorpholine?
(2S,5R)-5-(2-chloro-3-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-2-methylmorpholine has a molecular weight of 349.83 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(2-chloro-3-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-2-methylmorpholine is sourced from PubChem (CID 176961192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).