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

C12H13F2N3S — CID 65209008

IUPACN-[[4-(3,4-difluorophenyl)thiadiazol-5-yl]methyl]propan-2-amine
SMILESCC(C)NCc1snnc1-c1ccc(F)c(F)c1
InChIInChI=1S/C12H13F2N3S/c1-7(2)15-6-11-12(16-17-18-11)8-3-4-9(13)10(14)5-8/h3-5,7,15H,6H2,1-2H3
InChIKeyRYIFXPKQEHOMBT-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.98
Rot. Bonds4

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

N-[[4-(3,4-difluorophenyl)thiadiazol-5-yl]methyl]propan-2-amine (PubChem CID 65209008) has the molecular formula C12H13F2N3S and a molecular weight of 269.32 g/mol. Its IUPAC name is N-[[4-(3,4-difluorophenyl)thiadiazol-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-(3,4-difluorophenyl)thiadiazol-5-yl]methyl]propan-2-amine
PubChem CID65209008
Molecular FormulaC12H13F2N3S
Molecular Weight269.32 g/mol
Exact Mass269.08
IUPAC NameN-[[4-(3,4-difluorophenyl)thiadiazol-5-yl]methyl]propan-2-amine
SMILESCC(C)NCc1snnc1-c1ccc(F)c(F)c1
InChIInChI=1S/C12H13F2N3S/c1-7(2)15-6-11-12(16-17-18-11)8-3-4-9(13)10(14)5-8/h3-5,7,15H,6H2,1-2H3
InChIKeyRYIFXPKQEHOMBT-UHFFFAOYSA-N
XLogP2.98
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4-difluorophenyl)thiadiazol-5-yl]methyl]propan-2-amine?
The IUPAC name of N-[[4-(3,4-difluorophenyl)thiadiazol-5-yl]methyl]propan-2-amine (CID 65209008) is N-[[4-(3,4-difluorophenyl)thiadiazol-5-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-(3,4-difluorophenyl)thiadiazol-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-(3,4-difluorophenyl)thiadiazol-5-yl]methyl]propan-2-amine is CC(C)NCc1snnc1-c1ccc(F)c(F)c1.
What is the InChIKey of N-[[4-(3,4-difluorophenyl)thiadiazol-5-yl]methyl]propan-2-amine?
The InChIKey is RYIFXPKQEHOMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3S/c1-7(2)15-6-11-12(16-17-18-11)8-3-4-9(13)10(14)5-8/h3-5,7,15H,6H2,1-2H3.
What are the key properties of N-[[4-(3,4-difluorophenyl)thiadiazol-5-yl]methyl]propan-2-amine?
N-[[4-(3,4-difluorophenyl)thiadiazol-5-yl]methyl]propan-2-amine has a molecular weight of 269.32 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,4-difluorophenyl)thiadiazol-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 65209008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).