2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-3-(trifluoromethyl)phenoxy]ethanol

C13H14F3N3O3 — CID 110930883

IUPAC2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-3-(trifluoromethyl)phenoxy]ethanol
SMILESCc1noc(CNc2ccc(OCCO)cc2C(F)(F)F)n1
InChIInChI=1S/C13H14F3N3O3/c1-8-18-12(22-19-8)7-17-11-3-2-9(21-5-4-20)6-10(11)13(14,15)16/h2-3,6,17,20H,4-5,7H2,1H3
InChIKeyVUHSQNCTRXFEFM-UHFFFAOYSA-N
MW317.27 g/mol
LogP2.38
Rot. Bonds6

About 2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-3-(trifluoromethyl)phenoxy]ethanol

2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-3-(trifluoromethyl)phenoxy]ethanol (PubChem CID 110930883) has the molecular formula C13H14F3N3O3 and a molecular weight of 317.27 g/mol. Its IUPAC name is 2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-3-(trifluoromethyl)phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-3-(trifluoromethyl)phenoxy]ethanol
PubChem CID110930883
Molecular FormulaC13H14F3N3O3
Molecular Weight317.27 g/mol
Exact Mass317.10
IUPAC Name2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-3-(trifluoromethyl)phenoxy]ethanol
SMILESCc1noc(CNc2ccc(OCCO)cc2C(F)(F)F)n1
InChIInChI=1S/C13H14F3N3O3/c1-8-18-12(22-19-8)7-17-11-3-2-9(21-5-4-20)6-10(11)13(14,15)16/h2-3,6,17,20H,4-5,7H2,1H3
InChIKeyVUHSQNCTRXFEFM-UHFFFAOYSA-N
XLogP2.38
TPSA80.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(trifluoromethyl)pyridin-2-amine
CID 54903289
2-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)anilino]-N-(2-methylbutan-2-yl)acetamide
CID 111111172
2-ethoxy-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 87029742
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 54903195
3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid
CID 82800768
[4-chloro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]phenyl]methanol
CID 110929576
N-methyl-1-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-3-(trifluoromethyl)phenyl]methanamine
CID 63319579
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79875484
2-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 114562494
2-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine
CID 59777410
4-(2-hydroxyethoxy)-2-(trifluoromethyl)benzonitrile
CID 43138569
5-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline
CID 106418688

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-3-(trifluoromethyl)phenoxy]ethanol?
The IUPAC name of 2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-3-(trifluoromethyl)phenoxy]ethanol (CID 110930883) is 2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-3-(trifluoromethyl)phenoxy]ethanol.
What is the SMILES notation for 2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-3-(trifluoromethyl)phenoxy]ethanol?
The canonical SMILES for 2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-3-(trifluoromethyl)phenoxy]ethanol is Cc1noc(CNc2ccc(OCCO)cc2C(F)(F)F)n1.
What is the InChIKey of 2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-3-(trifluoromethyl)phenoxy]ethanol?
The InChIKey is VUHSQNCTRXFEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O3/c1-8-18-12(22-19-8)7-17-11-3-2-9(21-5-4-20)6-10(11)13(14,15)16/h2-3,6,17,20H,4-5,7H2,1H3.
What are the key properties of 2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-3-(trifluoromethyl)phenoxy]ethanol?
2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-3-(trifluoromethyl)phenoxy]ethanol has a molecular weight of 317.27 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-3-(trifluoromethyl)phenoxy]ethanol is sourced from PubChem (CID 110930883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).