2-chloro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)aniline

C14H15ClF3N3O — CID 55893231

IUPAC2-chloro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)aniline
SMILESCC(C)Cc1noc(CNc2ccc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C14H15ClF3N3O/c1-8(2)5-12-20-13(22-21-12)7-19-11-4-3-9(6-10(11)15)14(16,17)18/h3-4,6,8,19H,5,7H2,1-2H3
InChIKeyWEFDKGNDCULIPS-UHFFFAOYSA-N
MW333.74 g/mol
LogP4.55
Rot. Bonds5

About 2-chloro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)aniline

2-chloro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)aniline (PubChem CID 55893231) has the molecular formula C14H15ClF3N3O and a molecular weight of 333.74 g/mol. Its IUPAC name is 2-chloro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)aniline
PubChem CID55893231
Molecular FormulaC14H15ClF3N3O
Molecular Weight333.74 g/mol
Exact Mass333.09
IUPAC Name2-chloro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)aniline
SMILESCC(C)Cc1noc(CNc2ccc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C14H15ClF3N3O/c1-8(2)5-12-20-13(22-21-12)7-19-11-4-3-9(6-10(11)15)14(16,17)18/h3-4,6,8,19H,5,7H2,1-2H3
InChIKeyWEFDKGNDCULIPS-UHFFFAOYSA-N
XLogP4.55
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.74
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)aniline (CID 55893231) is 2-chloro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)aniline is CC(C)Cc1noc(CNc2ccc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of 2-chloro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)aniline?
The InChIKey is WEFDKGNDCULIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N3O/c1-8(2)5-12-20-13(22-21-12)7-19-11-4-3-9(6-10(11)15)14(16,17)18/h3-4,6,8,19H,5,7H2,1-2H3.
What are the key properties of 2-chloro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)aniline?
2-chloro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)aniline has a molecular weight of 333.74 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 55893231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).