5-(chloromethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

C10H6ClF3N2O2 — CID 50928509

IUPAC5-(chloromethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)Oc1ccc(-c2noc(CCl)n2)cc1
InChIInChI=1S/C10H6ClF3N2O2/c11-5-8-15-9(16-18-8)6-1-3-7(4-2-6)17-10(12,13)14/h1-4H,5H2
InChIKeyQTRIMZCFJOCQOB-UHFFFAOYSA-N
MW278.62 g/mol
LogP3.37
Rot. Bonds3

About 5-(chloromethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

5-(chloromethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 50928509) has the molecular formula C10H6ClF3N2O2 and a molecular weight of 278.62 g/mol. Its IUPAC name is 5-(chloromethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID50928509
Molecular FormulaC10H6ClF3N2O2
Molecular Weight278.62 g/mol
Exact Mass278.01
IUPAC Name5-(chloromethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)Oc1ccc(-c2noc(CCl)n2)cc1
InChIInChI=1S/C10H6ClF3N2O2/c11-5-8-15-9(16-18-8)6-1-3-7(4-2-6)17-10(12,13)14/h1-4H,5H2
InChIKeyQTRIMZCFJOCQOB-UHFFFAOYSA-N
XLogP3.37
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.62
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 29152262
5-[[(3S)-pyrrolidin-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 167757820
[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2,4-dimethoxybenzoate
CID 46856715
3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carbohydrazide
CID 2744635
5-(chloromethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole
CID 22229305
[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 82479873
5-(3-chlorothiophen-2-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 10132392
6-(2-chlorophenyl)-2-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077357
(2S)-2-(methylamino)-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 145159612
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 24611521
N-(3-chlorophenyl)-N-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 122581670
4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N,N-diethylaniline
CID 54847456

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(chloromethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 50928509) is 5-(chloromethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(chloromethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(chloromethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is FC(F)(F)Oc1ccc(-c2noc(CCl)n2)cc1.
What is the InChIKey of 5-(chloromethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is QTRIMZCFJOCQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3N2O2/c11-5-8-15-9(16-18-8)6-1-3-7(4-2-6)17-10(12,13)14/h1-4H,5H2.
What are the key properties of 5-(chloromethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
5-(chloromethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 278.62 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 50928509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).