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

C10H9ClFN3OS — CID 116690116

IUPAC1-[5-(3-chloro-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
SMILESCNCc1nnc(Oc2cccc(Cl)c2F)s1
InChIInChI=1S/C10H9ClFN3OS/c1-13-5-8-14-15-10(17-8)16-7-4-2-3-6(11)9(7)12/h2-4,13H,5H2,1H3
InChIKeyRKGVVYBEQIZBQV-UHFFFAOYSA-N
MW273.72 g/mol
LogP2.84
Rot. Bonds4

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

1-[5-(3-chloro-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine (PubChem CID 116690116) has the molecular formula C10H9ClFN3OS and a molecular weight of 273.72 g/mol. Its IUPAC name is 1-[5-(3-chloro-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-(3-chloro-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
PubChem CID116690116
Molecular FormulaC10H9ClFN3OS
Molecular Weight273.72 g/mol
Exact Mass273.01
IUPAC Name1-[5-(3-chloro-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
SMILESCNCc1nnc(Oc2cccc(Cl)c2F)s1
InChIInChI=1S/C10H9ClFN3OS/c1-13-5-8-14-15-10(17-8)16-7-4-2-3-6(11)9(7)12/h2-4,13H,5H2,1H3
InChIKeyRKGVVYBEQIZBQV-UHFFFAOYSA-N
XLogP2.84
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(3-chloro-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
CID 116690114
1-[5-(2-bromophenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 80623405
1-[5-(3-fluorophenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 80620026
N-[[5-(2,3-dichlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
CID 80623518
1-[5-(4-chloro-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 80623309
1-[2-(3-chloro-2-fluorophenoxy)-3-pyridinyl]-N-methylmethanamine
CID 116689944
1-[2-(3-chloro-2-fluorophenoxy)-6-methyl-4-pyridinyl]-N-methylmethanamine
CID 116690035
1-chloro-3-(3-chloro-2-fluorophenoxy)-2-fluorobenzene
CID 141078897
1-[5-(4-methoxyphenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 80620937
N-[[5-(4-chloronaphthalen-1-yl)oxy-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80624735
N-[[2-chloro-6-(3-chloro-2-fluorophenoxy)phenyl]methyl]ethanamine
CID 116689563
N-[[5-(2,3-dimethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80624122

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chloro-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-(3-chloro-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine (CID 116690116) is 1-[5-(3-chloro-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-(3-chloro-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-(3-chloro-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine is CNCc1nnc(Oc2cccc(Cl)c2F)s1.
What is the InChIKey of 1-[5-(3-chloro-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine?
The InChIKey is RKGVVYBEQIZBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN3OS/c1-13-5-8-14-15-10(17-8)16-7-4-2-3-6(11)9(7)12/h2-4,13H,5H2,1H3.
What are the key properties of 1-[5-(3-chloro-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine?
1-[5-(3-chloro-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine has a molecular weight of 273.72 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chloro-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine is sourced from PubChem (CID 116690116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).