2-tert-butyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline

C14H16F3N3S — CID 23462247

IUPAC2-tert-butyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline
SMILESCC(C)(C)c1ccccc1NCc1nnc(C(F)(F)F)s1
InChIInChI=1S/C14H16F3N3S/c1-13(2,3)9-6-4-5-7-10(9)18-8-11-19-20-12(21-11)14(15,16)17/h4-7,18H,8H2,1-3H3
InChIKeyRUJDANOQRLPTIJ-UHFFFAOYSA-N
MW315.36 g/mol
LogP4.47
Rot. Bonds3

About 2-tert-butyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline

2-tert-butyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline (PubChem CID 23462247) has the molecular formula C14H16F3N3S and a molecular weight of 315.36 g/mol. Its IUPAC name is 2-tert-butyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name2-tert-butyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline
PubChem CID23462247
Molecular FormulaC14H16F3N3S
Molecular Weight315.36 g/mol
Exact Mass315.10
IUPAC Name2-tert-butyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline
SMILESCC(C)(C)c1ccccc1NCc1nnc(C(F)(F)F)s1
InChIInChI=1S/C14H16F3N3S/c1-13(2,3)9-6-4-5-7-10(9)18-8-11-19-20-12(21-11)14(15,16)17/h4-7,18H,8H2,1-3H3
InChIKeyRUJDANOQRLPTIJ-UHFFFAOYSA-N
XLogP4.47
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline?
The IUPAC name of 2-tert-butyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline (CID 23462247) is 2-tert-butyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline.
What is the SMILES notation for 2-tert-butyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline?
The canonical SMILES for 2-tert-butyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline is CC(C)(C)c1ccccc1NCc1nnc(C(F)(F)F)s1.
What is the InChIKey of 2-tert-butyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline?
The InChIKey is RUJDANOQRLPTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3S/c1-13(2,3)9-6-4-5-7-10(9)18-8-11-19-20-12(21-11)14(15,16)17/h4-7,18H,8H2,1-3H3.
What are the key properties of 2-tert-butyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline?
2-tert-butyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline has a molecular weight of 315.36 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline is sourced from PubChem (CID 23462247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).