2-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(3,4-dichlorophenyl)-2-(2-hydroxyethyl)morpholin-4-yl]ethanone

C22H19Cl2F6NO3 — CID 18677205

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(3,4-dichlorophenyl)-2-(2-hydroxyethyl)morpholin-4-yl]ethanone
SMILESO=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCOC(CCO)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C22H19Cl2F6NO3/c23-17-2-1-14(11-18(17)24)20(3-5-32)12-31(4-6-34-20)19(33)9-13-7-15(21(25,26)27)10-16(8-13)22(28,29)30/h1-2,7-8,10-11,32H,3-6,9,12H2
InChIKeyYRYFRWQTDWSZED-UHFFFAOYSA-N
MW530.29 g/mol
LogP5.71
Rot. Bonds5

About 2-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(3,4-dichlorophenyl)-2-(2-hydroxyethyl)morpholin-4-yl]ethanone

2-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(3,4-dichlorophenyl)-2-(2-hydroxyethyl)morpholin-4-yl]ethanone (PubChem CID 18677205) has the molecular formula C22H19Cl2F6NO3 and a molecular weight of 530.29 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(3,4-dichlorophenyl)-2-(2-hydroxyethyl)morpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(3,4-dichlorophenyl)-2-(2-hydroxyethyl)morpholin-4-yl]ethanone
PubChem CID18677205
Molecular FormulaC22H19Cl2F6NO3
Molecular Weight530.29 g/mol
Exact Mass529.06
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(3,4-dichlorophenyl)-2-(2-hydroxyethyl)morpholin-4-yl]ethanone
SMILESO=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCOC(CCO)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C22H19Cl2F6NO3/c23-17-2-1-14(11-18(17)24)20(3-5-32)12-31(4-6-34-20)19(33)9-13-7-15(21(25,26)27)10-16(8-13)22(28,29)30/h1-2,7-8,10-11,32H,3-6,9,12H2
InChIKeyYRYFRWQTDWSZED-UHFFFAOYSA-N
XLogP5.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.29
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(3,4-dichlorophenyl)-2-(2-hydroxyethyl)morpholin-4-yl]ethanone?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(3,4-dichlorophenyl)-2-(2-hydroxyethyl)morpholin-4-yl]ethanone (CID 18677205) is 2-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(3,4-dichlorophenyl)-2-(2-hydroxyethyl)morpholin-4-yl]ethanone.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(3,4-dichlorophenyl)-2-(2-hydroxyethyl)morpholin-4-yl]ethanone?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(3,4-dichlorophenyl)-2-(2-hydroxyethyl)morpholin-4-yl]ethanone is O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCOC(CCO)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(3,4-dichlorophenyl)-2-(2-hydroxyethyl)morpholin-4-yl]ethanone?
The InChIKey is YRYFRWQTDWSZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F6NO3/c23-17-2-1-14(11-18(17)24)20(3-5-32)12-31(4-6-34-20)19(33)9-13-7-15(21(25,26)27)10-16(8-13)22(28,29)30/h1-2,7-8,10-11,32H,3-6,9,12H2.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(3,4-dichlorophenyl)-2-(2-hydroxyethyl)morpholin-4-yl]ethanone?
2-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(3,4-dichlorophenyl)-2-(2-hydroxyethyl)morpholin-4-yl]ethanone has a molecular weight of 530.29 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(3,4-dichlorophenyl)-2-(2-hydroxyethyl)morpholin-4-yl]ethanone is sourced from PubChem (CID 18677205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).