2-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline

C13H15F3N4O — CID 115345312

IUPAC2-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline
SMILESCN(C)CCc1noc(-c2cc(C(F)(F)F)ccc2N)n1
InChIInChI=1S/C13H15F3N4O/c1-20(2)6-5-11-18-12(21-19-11)9-7-8(13(14,15)16)3-4-10(9)17/h3-4,7H,5-6,17H2,1-2H3
InChIKeyRVQPVYYEYURYFT-UHFFFAOYSA-N
MW300.28 g/mol
LogP2.44
Rot. Bonds4

About 2-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline

2-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline (PubChem CID 115345312) has the molecular formula C13H15F3N4O and a molecular weight of 300.28 g/mol. Its IUPAC name is 2-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline
PubChem CID115345312
Molecular FormulaC13H15F3N4O
Molecular Weight300.28 g/mol
Exact Mass300.12
IUPAC Name2-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline
SMILESCN(C)CCc1noc(-c2cc(C(F)(F)F)ccc2N)n1
InChIInChI=1S/C13H15F3N4O/c1-20(2)6-5-11-18-12(21-19-11)9-7-8(13(14,15)16)3-4-10(9)17/h3-4,7H,5-6,17H2,1-2H3
InChIKeyRVQPVYYEYURYFT-UHFFFAOYSA-N
XLogP2.44
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline
CID 66270093
4-methoxy-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 115411882
4-iodo-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 103146034
3-(chloromethyl)-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 5311734
[5-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methanamine
CID 169227755
4-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 113291100
2-[2-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 115345494
4-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-1-methylpyrazol-5-amine
CID 113291073
2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 63890195
4-fluoro-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103472687
4,5-difluoro-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79955016
4-methoxy-2-(3-propyl-1,2,4-oxadiazol-5-yl)aniline
CID 115411779

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline (CID 115345312) is 2-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline is CN(C)CCc1noc(-c2cc(C(F)(F)F)ccc2N)n1.
What is the InChIKey of 2-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline?
The InChIKey is RVQPVYYEYURYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O/c1-20(2)6-5-11-18-12(21-19-11)9-7-8(13(14,15)16)3-4-10(9)17/h3-4,7H,5-6,17H2,1-2H3.
What are the key properties of 2-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline?
2-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline has a molecular weight of 300.28 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 115345312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).