N-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine

C13H15ClFN3OS — CID 80620137

IUPACN-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1nnc(Oc2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C13H15ClFN3OS/c1-8(2)6-16-7-12-17-18-13(20-12)19-9-3-4-11(15)10(14)5-9/h3-5,8,16H,6-7H2,1-2H3
InChIKeyYZPCYSBFTDIHMA-UHFFFAOYSA-N
MW315.80 g/mol
LogP3.87
Rot. Bonds6

About N-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine

N-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine (PubChem CID 80620137) has the molecular formula C13H15ClFN3OS and a molecular weight of 315.80 g/mol. Its IUPAC name is N-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
PubChem CID80620137
Molecular FormulaC13H15ClFN3OS
Molecular Weight315.80 g/mol
Exact Mass315.06
IUPAC NameN-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1nnc(Oc2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C13H15ClFN3OS/c1-8(2)6-16-7-12-17-18-13(20-12)19-9-3-4-11(15)10(14)5-9/h3-5,8,16H,6-7H2,1-2H3
InChIKeyYZPCYSBFTDIHMA-UHFFFAOYSA-N
XLogP3.87
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine (CID 80620137) is N-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1nnc(Oc2ccc(F)c(Cl)c2)s1.
What is the InChIKey of N-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is YZPCYSBFTDIHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3OS/c1-8(2)6-16-7-12-17-18-13(20-12)19-9-3-4-11(15)10(14)5-9/h3-5,8,16H,6-7H2,1-2H3.
What are the key properties of N-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine?
N-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 315.80 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 80620137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).