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

C12H12F3N3S — CID 79756401

IUPACN-[[5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnc(-c2ccc(F)c(F)c2F)s1
InChIInChI=1S/C12H12F3N3S/c1-6(2)16-5-9-17-18-12(19-9)7-3-4-8(13)11(15)10(7)14/h3-4,6,16H,5H2,1-2H3
InChIKeyHDYMOJATIVWYOH-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.12
Rot. Bonds4

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

N-[[5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine (PubChem CID 79756401) has the molecular formula C12H12F3N3S and a molecular weight of 287.31 g/mol. Its IUPAC name is N-[[5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
PubChem CID79756401
Molecular FormulaC12H12F3N3S
Molecular Weight287.31 g/mol
Exact Mass287.07
IUPAC NameN-[[5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnc(-c2ccc(F)c(F)c2F)s1
InChIInChI=1S/C12H12F3N3S/c1-6(2)16-5-9-17-18-12(19-9)7-3-4-8(13)11(15)10(7)14/h3-4,6,16H,5H2,1-2H3
InChIKeyHDYMOJATIVWYOH-UHFFFAOYSA-N
XLogP3.12
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine (CID 79756401) is N-[[5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine is CC(C)NCc1nnc(-c2ccc(F)c(F)c2F)s1.
What is the InChIKey of N-[[5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The InChIKey is HDYMOJATIVWYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3S/c1-6(2)16-5-9-17-18-12(19-9)7-3-4-8(13)11(15)10(7)14/h3-4,6,16H,5H2,1-2H3.
What are the key properties of N-[[5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
N-[[5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine has a molecular weight of 287.31 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 79756401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).