[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl N-methylcarbamate

C12H10F3N3O3 — CID 3041388

IUPAC[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1nnc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C12H10F3N3O3/c1-16-11(19)20-6-9-17-18-10(21-9)7-3-2-4-8(5-7)12(13,14)15/h2-5H,6H2,1H3,(H,16,19)
InChIKeyYWDXHRYILDFFSV-UHFFFAOYSA-N
MW301.22 g/mol
LogP2.61
Rot. Bonds3

About [5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl N-methylcarbamate

[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl N-methylcarbamate (PubChem CID 3041388) has the molecular formula C12H10F3N3O3 and a molecular weight of 301.22 g/mol. Its IUPAC name is [5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl N-methylcarbamate
PubChem CID3041388
Molecular FormulaC12H10F3N3O3
Molecular Weight301.22 g/mol
Exact Mass301.07
IUPAC Name[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1nnc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C12H10F3N3O3/c1-16-11(19)20-6-9-17-18-10(21-9)7-3-2-4-8(5-7)12(13,14)15/h2-5H,6H2,1H3,(H,16,19)
InChIKeyYWDXHRYILDFFSV-UHFFFAOYSA-N
XLogP2.61
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetic acid
CID 4200420
2-methyl-N-[[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62137593
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 78538027
[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 41060778
2-(2-chloroethyl)-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 43513245
N-(3-chloro-2-methylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 16588077
N-cycloheptyl-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 17440127
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-acetamidobenzoate
CID 9015747
propan-2-yl 4-[3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate
CID 16588286
N-(1,3-thiazol-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 16588059
(4-cyanophenyl) 3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanoate
CID 16588065
N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 110319435

Frequently Asked Questions

What is the IUPAC name of [5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl N-methylcarbamate?
The IUPAC name of [5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl N-methylcarbamate (CID 3041388) is [5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl N-methylcarbamate.
What is the SMILES notation for [5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl N-methylcarbamate?
The canonical SMILES for [5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl N-methylcarbamate is CNC(=O)OCc1nnc(-c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of [5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl N-methylcarbamate?
The InChIKey is YWDXHRYILDFFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O3/c1-16-11(19)20-6-9-17-18-10(21-9)7-3-2-4-8(5-7)12(13,14)15/h2-5H,6H2,1H3,(H,16,19).
What are the key properties of [5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl N-methylcarbamate?
[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl N-methylcarbamate has a molecular weight of 301.22 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl N-methylcarbamate is sourced from PubChem (CID 3041388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).