1-(4-chloro-3-fluorophenyl)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethanol

C13H15ClFN3OS — CID 133411931

IUPAC1-(4-chloro-3-fluorophenyl)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethanol
SMILESCC(C)c1nnc(NCC(O)c2ccc(Cl)c(F)c2)s1
InChIInChI=1S/C13H15ClFN3OS/c1-7(2)12-17-18-13(20-12)16-6-11(19)8-3-4-9(14)10(15)5-8/h3-5,7,11,19H,6H2,1-2H3,(H,16,18)
InChIKeyBPYSVTZDTRXPBN-UHFFFAOYSA-N
MW315.80 g/mol
LogP3.60
Rot. Bonds5

About 1-(4-chloro-3-fluorophenyl)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethanol

1-(4-chloro-3-fluorophenyl)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethanol (PubChem CID 133411931) has the molecular formula C13H15ClFN3OS and a molecular weight of 315.80 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethanol.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethanol
PubChem CID133411931
Molecular FormulaC13H15ClFN3OS
Molecular Weight315.80 g/mol
Exact Mass315.06
IUPAC Name1-(4-chloro-3-fluorophenyl)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethanol
SMILESCC(C)c1nnc(NCC(O)c2ccc(Cl)c(F)c2)s1
InChIInChI=1S/C13H15ClFN3OS/c1-7(2)12-17-18-13(20-12)16-6-11(19)8-3-4-9(14)10(15)5-8/h3-5,7,11,19H,6H2,1-2H3,(H,16,18)
InChIKeyBPYSVTZDTRXPBN-UHFFFAOYSA-N
XLogP3.60
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethanol?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethanol (CID 133411931) is 1-(4-chloro-3-fluorophenyl)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethanol.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethanol?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethanol is CC(C)c1nnc(NCC(O)c2ccc(Cl)c(F)c2)s1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethanol?
The InChIKey is BPYSVTZDTRXPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3OS/c1-7(2)12-17-18-13(20-12)16-6-11(19)8-3-4-9(14)10(15)5-8/h3-5,7,11,19H,6H2,1-2H3,(H,16,18).
What are the key properties of 1-(4-chloro-3-fluorophenyl)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethanol?
1-(4-chloro-3-fluorophenyl)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethanol has a molecular weight of 315.80 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethanol is sourced from PubChem (CID 133411931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).