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

C11H18F3N3OS — CID 103213310

IUPACN-propan-2-yl-3-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESCC(C)NCCCc1nnc(COCC(F)(F)F)s1
InChIInChI=1S/C11H18F3N3OS/c1-8(2)15-5-3-4-9-16-17-10(19-9)6-18-7-11(12,13)14/h8,15H,3-7H2,1-2H3
InChIKeyJWLDTIJIIDGZAT-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.55
Rot. Bonds8

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

N-propan-2-yl-3-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine (PubChem CID 103213310) has the molecular formula C11H18F3N3OS and a molecular weight of 297.35 g/mol. Its IUPAC name is N-propan-2-yl-3-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound NameN-propan-2-yl-3-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
PubChem CID103213310
Molecular FormulaC11H18F3N3OS
Molecular Weight297.35 g/mol
Exact Mass297.11
IUPAC NameN-propan-2-yl-3-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESCC(C)NCCCc1nnc(COCC(F)(F)F)s1
InChIInChI=1S/C11H18F3N3OS/c1-8(2)15-5-3-4-9-16-17-10(19-9)6-18-7-11(12,13)14/h8,15H,3-7H2,1-2H3
InChIKeyJWLDTIJIIDGZAT-UHFFFAOYSA-N
XLogP2.55
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.55
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-propan-2-yl-3-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The IUPAC name of N-propan-2-yl-3-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine (CID 103213310) is N-propan-2-yl-3-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine.
What is the SMILES notation for N-propan-2-yl-3-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The canonical SMILES for N-propan-2-yl-3-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine is CC(C)NCCCc1nnc(COCC(F)(F)F)s1.
What is the InChIKey of N-propan-2-yl-3-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The InChIKey is JWLDTIJIIDGZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3OS/c1-8(2)15-5-3-4-9-16-17-10(19-9)6-18-7-11(12,13)14/h8,15H,3-7H2,1-2H3.
What are the key properties of N-propan-2-yl-3-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
N-propan-2-yl-3-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine has a molecular weight of 297.35 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-3-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 103213310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).