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

C13H14F3N3OS — CID 80619638

IUPACN-[[5-[4-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(Oc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C13H14F3N3OS/c1-2-7-17-8-11-18-19-12(21-11)20-10-5-3-9(4-6-10)13(14,15)16/h3-6,17H,2,7-8H2,1H3
InChIKeyJBFPZTLAISLNLW-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.85
Rot. Bonds6

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

N-[[5-[4-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (PubChem CID 80619638) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is N-[[5-[4-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-[4-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
PubChem CID80619638
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC NameN-[[5-[4-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(Oc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C13H14F3N3OS/c1-2-7-17-8-11-18-19-12(21-11)20-10-5-3-9(4-6-10)13(14,15)16/h3-6,17H,2,7-8H2,1H3
InChIKeyJBFPZTLAISLNLW-UHFFFAOYSA-N
XLogP3.85
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-[4-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (CID 80619638) is N-[[5-[4-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-[4-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-[4-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is CCCNCc1nnc(Oc2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of N-[[5-[4-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is JBFPZTLAISLNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3OS/c1-2-7-17-8-11-18-19-12(21-11)20-10-5-3-9(4-6-10)13(14,15)16/h3-6,17H,2,7-8H2,1H3.
What are the key properties of N-[[5-[4-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
N-[[5-[4-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 317.34 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 80619638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).