2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1-(4-chlorophenyl)-2-fluoroethanol

C11H9Cl2FN2O2 — CID 169129042

IUPAC2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1-(4-chlorophenyl)-2-fluoroethanol
SMILESOC(c1ccc(Cl)cc1)C(F)c1noc(CCl)n1
InChIInChI=1S/C11H9Cl2FN2O2/c12-5-8-15-11(16-18-8)9(14)10(17)6-1-3-7(13)4-2-6/h1-4,9-10,17H,5H2
InChIKeyMKRBKYCKDHWXNM-UHFFFAOYSA-N
MW291.11 g/mol
LogP3.21
Rot. Bonds4

About 2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1-(4-chlorophenyl)-2-fluoroethanol

2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1-(4-chlorophenyl)-2-fluoroethanol (PubChem CID 169129042) has the molecular formula C11H9Cl2FN2O2 and a molecular weight of 291.11 g/mol. Its IUPAC name is 2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1-(4-chlorophenyl)-2-fluoroethanol.

Molecular Properties

Compound Name2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1-(4-chlorophenyl)-2-fluoroethanol
PubChem CID169129042
Molecular FormulaC11H9Cl2FN2O2
Molecular Weight291.11 g/mol
Exact Mass290.00
IUPAC Name2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1-(4-chlorophenyl)-2-fluoroethanol
SMILESOC(c1ccc(Cl)cc1)C(F)c1noc(CCl)n1
InChIInChI=1S/C11H9Cl2FN2O2/c12-5-8-15-11(16-18-8)9(14)10(17)6-1-3-7(13)4-2-6/h1-4,9-10,17H,5H2
InChIKeyMKRBKYCKDHWXNM-UHFFFAOYSA-N
XLogP3.21
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.11
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1-(4-chlorophenyl)-1-deuterioethanol
CID 175924918
5-(chloromethyl)-3-[(1R)-1-phenylethyl]-1,2,4-oxadiazole
CID 124583976
1,2-bis(4-chlorophenyl)ethane-1,2-diol
CID 588012
5-(chloromethyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 20566316
5-(chloromethyl)-3-(2,6-difluorophenyl)-1,2,4-oxadiazole
CID 97057636
(4-chlorophenyl)-fluoromethanol
CID 174952192
(5-ethyl-1,2,4-oxadiazol-3-yl)-(3-fluoro-4-methylphenyl)methanamine
CID 63647944
(1S)-2,2-dichloro-1-(4-chlorophenyl)ethanol
CID 129405029
(3-bromo-4-fluorophenyl)-(5-ethyl-1,2,4-oxadiazol-3-yl)methanamine
CID 43559376
4-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79528473
(2R)-1-(4-chlorophenyl)propane-1,2-diol
CID 132594901
3-(difluoromethyl)-5-ethyl-1,2,4-oxadiazole
CID 89411819

Frequently Asked Questions

What is the IUPAC name of 2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1-(4-chlorophenyl)-2-fluoroethanol?
The IUPAC name of 2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1-(4-chlorophenyl)-2-fluoroethanol (CID 169129042) is 2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1-(4-chlorophenyl)-2-fluoroethanol.
What is the SMILES notation for 2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1-(4-chlorophenyl)-2-fluoroethanol?
The canonical SMILES for 2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1-(4-chlorophenyl)-2-fluoroethanol is OC(c1ccc(Cl)cc1)C(F)c1noc(CCl)n1.
What is the InChIKey of 2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1-(4-chlorophenyl)-2-fluoroethanol?
The InChIKey is MKRBKYCKDHWXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2FN2O2/c12-5-8-15-11(16-18-8)9(14)10(17)6-1-3-7(13)4-2-6/h1-4,9-10,17H,5H2.
What are the key properties of 2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1-(4-chlorophenyl)-2-fluoroethanol?
2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1-(4-chlorophenyl)-2-fluoroethanol has a molecular weight of 291.11 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1-(4-chlorophenyl)-2-fluoroethanol is sourced from PubChem (CID 169129042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).