2-tert-butyl-6-chloro-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline

C14H15ClF3N3S — CID 23462330

IUPAC2-tert-butyl-6-chloro-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline
SMILESCC(C)(C)c1cccc(Cl)c1NCc1nnc(C(F)(F)F)s1
InChIInChI=1S/C14H15ClF3N3S/c1-13(2,3)8-5-4-6-9(15)11(8)19-7-10-20-21-12(22-10)14(16,17)18/h4-6,19H,7H2,1-3H3
InChIKeyJHCPZKUXVZZMPL-UHFFFAOYSA-N
MW349.81 g/mol
LogP5.12
Rot. Bonds3

About 2-tert-butyl-6-chloro-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline

2-tert-butyl-6-chloro-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline (PubChem CID 23462330) has the molecular formula C14H15ClF3N3S and a molecular weight of 349.81 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline
PubChem CID23462330
Molecular FormulaC14H15ClF3N3S
Molecular Weight349.81 g/mol
Exact Mass349.06
IUPAC Name2-tert-butyl-6-chloro-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline
SMILESCC(C)(C)c1cccc(Cl)c1NCc1nnc(C(F)(F)F)s1
InChIInChI=1S/C14H15ClF3N3S/c1-13(2,3)8-5-4-6-9(15)11(8)19-7-10-20-21-12(22-10)14(16,17)18/h4-6,19H,7H2,1-3H3
InChIKeyJHCPZKUXVZZMPL-UHFFFAOYSA-N
XLogP5.12
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.81
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline?
The IUPAC name of 2-tert-butyl-6-chloro-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline (CID 23462330) is 2-tert-butyl-6-chloro-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline.
What is the SMILES notation for 2-tert-butyl-6-chloro-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline?
The canonical SMILES for 2-tert-butyl-6-chloro-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline is CC(C)(C)c1cccc(Cl)c1NCc1nnc(C(F)(F)F)s1.
What is the InChIKey of 2-tert-butyl-6-chloro-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline?
The InChIKey is JHCPZKUXVZZMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N3S/c1-13(2,3)8-5-4-6-9(15)11(8)19-7-10-20-21-12(22-10)14(16,17)18/h4-6,19H,7H2,1-3H3.
What are the key properties of 2-tert-butyl-6-chloro-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline?
2-tert-butyl-6-chloro-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline has a molecular weight of 349.81 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline is sourced from PubChem (CID 23462330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).