1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride

C19H20Cl3FN2O5 — CID 138959814

IUPAC1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(OCC(O)CN2CCOC(c3cc(F)c(Cl)cc3Cl)C2)cc1
InChIInChI=1S/C19H19Cl2FN2O5.ClH/c20-16-8-17(21)18(22)7-15(16)19-10-23(5-6-28-19)9-13(25)11-29-14-3-1-12(2-4-14)24(26)27;/h1-4,7-8,13,19,25H,5-6,9-11H2;1H
InChIKeyAISSLWATLRWKKU-UHFFFAOYSA-N
MW481.74 g/mol
LogP4.28
Rot. Bonds7

About 1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride

1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride (PubChem CID 138959814) has the molecular formula C19H20Cl3FN2O5 and a molecular weight of 481.74 g/mol. Its IUPAC name is 1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
PubChem CID138959814
Molecular FormulaC19H20Cl3FN2O5
Molecular Weight481.74 g/mol
Exact Mass480.04
IUPAC Name1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(OCC(O)CN2CCOC(c3cc(F)c(Cl)cc3Cl)C2)cc1
InChIInChI=1S/C19H19Cl2FN2O5.ClH/c20-16-8-17(21)18(22)7-15(16)19-10-23(5-6-28-19)9-13(25)11-29-14-3-1-12(2-4-14)24(26)27;/h1-4,7-8,13,19,25H,5-6,9-11H2;1H
InChIKeyAISSLWATLRWKKU-UHFFFAOYSA-N
XLogP4.28
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.74
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(4-propylphenoxy)propan-2-ol
CID 138959811
1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride
CID 138959772
1-[2-(4-bromophenoxy)ethoxy]-3-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]propan-2-ol;hydrochloride
CID 138959824
1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(2-methylphenoxy)propan-2-ol;hydrochloride
CID 138959744
1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride
CID 138959756
(2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 1122027
2-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]ethanol;hydrochloride
CID 141261156
1-[2-(3-fluorophenyl)morpholin-4-yl]-3-phenoxypropan-2-ol;hydrochloride
CID 138958982
1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(4-methylphenoxy)propan-2-ol
CID 138959012
1-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 3865477
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol;dihydrochloride
CID 2920021
4-[2-hydroxy-3-(2-phenylmorpholin-4-yl)propoxy]benzonitrile
CID 110885577

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride (CID 138959814) is 1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride is Cl.O=[N+]([O-])c1ccc(OCC(O)CN2CCOC(c3cc(F)c(Cl)cc3Cl)C2)cc1.
What is the InChIKey of 1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride?
The InChIKey is AISSLWATLRWKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2FN2O5.ClH/c20-16-8-17(21)18(22)7-15(16)19-10-23(5-6-28-19)9-13(25)11-29-14-3-1-12(2-4-14)24(26)27;/h1-4,7-8,13,19,25H,5-6,9-11H2;1H.
What are the key properties of 1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride?
1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride has a molecular weight of 481.74 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 138959814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).