N-[[5-[2-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine

C13H14F3N3OS — CID 80623780

IUPACN-[[5-[2-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnc(Oc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C13H14F3N3OS/c1-8(2)17-7-11-18-19-12(21-11)20-10-6-4-3-5-9(10)13(14,15)16/h3-6,8,17H,7H2,1-2H3
InChIKeyJHKPJUGEYCGHRW-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.85
Rot. Bonds5

About N-[[5-[2-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine

N-[[5-[2-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine (PubChem CID 80623780) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is N-[[5-[2-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-[2-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
PubChem CID80623780
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC NameN-[[5-[2-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnc(Oc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C13H14F3N3OS/c1-8(2)17-7-11-18-19-12(21-11)20-10-6-4-3-5-9(10)13(14,15)16/h3-6,8,17H,7H2,1-2H3
InChIKeyJHKPJUGEYCGHRW-UHFFFAOYSA-N
XLogP3.85
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-[2-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine (CID 80623780) is N-[[5-[2-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-[2-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-[2-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine is CC(C)NCc1nnc(Oc2ccccc2C(F)(F)F)s1.
What is the InChIKey of N-[[5-[2-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The InChIKey is JHKPJUGEYCGHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3OS/c1-8(2)17-7-11-18-19-12(21-11)20-10-6-4-3-5-9(10)13(14,15)16/h3-6,8,17H,7H2,1-2H3.
What are the key properties of N-[[5-[2-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
N-[[5-[2-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine has a molecular weight of 317.34 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 80623780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).