5-[4-chloro-3-(trifluoromethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one

C9H4ClF3N2O3 — CID 152659009

IUPAC5-[4-chloro-3-(trifluoromethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(-c2ccc(Cl)c(OC(F)(F)F)c2)o1
InChIInChI=1S/C9H4ClF3N2O3/c10-5-2-1-4(7-14-15-8(16)17-7)3-6(5)18-9(11,12)13/h1-3H,(H,15,16)
InChIKeyZJDNZKSCMXMSSH-UHFFFAOYSA-N
MW280.59 g/mol
LogP2.58
Rot. Bonds2

About 5-[4-chloro-3-(trifluoromethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one

5-[4-chloro-3-(trifluoromethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 152659009) has the molecular formula C9H4ClF3N2O3 and a molecular weight of 280.59 g/mol. Its IUPAC name is 5-[4-chloro-3-(trifluoromethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[4-chloro-3-(trifluoromethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID152659009
Molecular FormulaC9H4ClF3N2O3
Molecular Weight280.59 g/mol
Exact Mass279.99
IUPAC Name5-[4-chloro-3-(trifluoromethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(-c2ccc(Cl)c(OC(F)(F)F)c2)o1
InChIInChI=1S/C9H4ClF3N2O3/c10-5-2-1-4(7-14-15-8(16)17-7)3-6(5)18-9(11,12)13/h1-3H,(H,15,16)
InChIKeyZJDNZKSCMXMSSH-UHFFFAOYSA-N
XLogP2.58
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.59
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US11427553, Example Intermediate 73
CID 137462709
5-(3-Chloro-5-(trifluoromethoxy)phenyl)-1,3,4-oxadiazol-2-ol
CID 150076052
5-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3H-1,3,4-oxadiazol-2-one
CID 22365358
5-[3-(difluoromethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 64192482
N-[(Z)-[1-[4-chloro-3-(trifluoromethoxy)phenyl]-2-methoxyethylidene]amino]formamide
CID 137475314
[(2E)-2-[4-chloro-3-(trifluoromethoxy)phenyl]-2-(methoxycarbonylhydrazinylidene)ethyl] acetate
CID 137475468
ethyl N-[1-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)ethylideneamino]carbamate
CID 139794452
[[2-Acetyloxy-1-[4-chloro-3-(trifluoromethoxy)phenyl]ethylidene]amino]carbamic acid
CID 175772654
[(4-Chloro-2-fluoro-3-methoxyphenyl)methylideneamino]urea
CID 168532978
5-[[4-chloro-3-(2-chlorophenoxy)phenyl]methyl]-3H-1,3,4-oxadiazol-2-one
CID 18456859
5-[(4-chloro-3-phenoxyphenyl)methyl]-3H-1,3,4-oxadiazol-2-one
CID 18456869
5-(2,4-dichloro-5-propan-2-yloxyphenyl)-3H-1,3,4-oxadiazol-2-one
CID 21656094

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-(trifluoromethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[4-chloro-3-(trifluoromethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one (CID 152659009) is 5-[4-chloro-3-(trifluoromethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[4-chloro-3-(trifluoromethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[4-chloro-3-(trifluoromethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one is O=c1[nH]nc(-c2ccc(Cl)c(OC(F)(F)F)c2)o1.
What is the InChIKey of 5-[4-chloro-3-(trifluoromethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is ZJDNZKSCMXMSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF3N2O3/c10-5-2-1-4(7-14-15-8(16)17-7)3-6(5)18-9(11,12)13/h1-3H,(H,15,16).
What are the key properties of 5-[4-chloro-3-(trifluoromethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one?
5-[4-chloro-3-(trifluoromethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 280.59 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-(trifluoromethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 152659009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).