N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine

C10H14F3N3OS — CID 82792984

IUPACN-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
SMILESFC(F)(F)CCCOc1nnc(CNC2CC2)s1
InChIInChI=1S/C10H14F3N3OS/c11-10(12,13)4-1-5-17-9-16-15-8(18-9)6-14-7-2-3-7/h7,14H,1-6H2
InChIKeySBYVSDCQKXREBH-UHFFFAOYSA-N
MW281.30 g/mol
LogP2.51
Rot. Bonds7

About N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine

N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine (PubChem CID 82792984) has the molecular formula C10H14F3N3OS and a molecular weight of 281.30 g/mol. Its IUPAC name is N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
PubChem CID82792984
Molecular FormulaC10H14F3N3OS
Molecular Weight281.30 g/mol
Exact Mass281.08
IUPAC NameN-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
SMILESFC(F)(F)CCCOc1nnc(CNC2CC2)s1
InChIInChI=1S/C10H14F3N3OS/c11-10(12,13)4-1-5-17-9-16-15-8(18-9)6-14-7-2-3-7/h7,14H,1-6H2
InChIKeySBYVSDCQKXREBH-UHFFFAOYSA-N
XLogP2.51
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine (CID 82792984) is N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine is FC(F)(F)CCCOc1nnc(CNC2CC2)s1.
What is the InChIKey of N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine?
The InChIKey is SBYVSDCQKXREBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3OS/c11-10(12,13)4-1-5-17-9-16-15-8(18-9)6-14-7-2-3-7/h7,14H,1-6H2.
What are the key properties of N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine?
N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine has a molecular weight of 281.30 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine is sourced from PubChem (CID 82792984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).