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

C10H9ClFN3OS — CID 82716920

IUPAC5-[(4-chloro-3-fluorophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(COc2ccc(Cl)c(F)c2)s1
InChIInChI=1S/C10H9ClFN3OS/c1-13-10-15-14-9(17-10)5-16-6-2-3-7(11)8(12)4-6/h2-4H,5H2,1H3,(H,13,15)
InChIKeyXOJJBXWXRRCQMN-UHFFFAOYSA-N
MW273.72 g/mol
LogP2.95
Rot. Bonds4

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

5-[(4-chloro-3-fluorophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine (PubChem CID 82716920) has the molecular formula C10H9ClFN3OS and a molecular weight of 273.72 g/mol. Its IUPAC name is 5-[(4-chloro-3-fluorophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(4-chloro-3-fluorophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
PubChem CID82716920
Molecular FormulaC10H9ClFN3OS
Molecular Weight273.72 g/mol
Exact Mass273.01
IUPAC Name5-[(4-chloro-3-fluorophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(COc2ccc(Cl)c(F)c2)s1
InChIInChI=1S/C10H9ClFN3OS/c1-13-10-15-14-9(17-10)5-16-6-2-3-7(11)8(12)4-6/h2-4H,5H2,1H3,(H,13,15)
InChIKeyXOJJBXWXRRCQMN-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 80607941
[5-[(4-chloro-3-ethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80613611
1-[5-[(4-chloro-3-fluorophenoxy)methyl]thiophen-2-yl]-N-methylmethanamine
CID 107559178
1-[4-[(4-chloro-3-fluorophenoxy)methyl]phenyl]-N-methylmethanamine
CID 82727211
3-[(4-chloro-3-fluorophenoxy)methyl]-4-methyl-1,2,4-triazole
CID 82706367
5-[(2-chloro-5-fluorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 114264315
3-chloro-6-[(4-chloro-3-fluorophenoxy)methyl]pyridazine
CID 104514281
[5-[(4-ethoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614512
5-[(2,4-dichlorophenyl)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 13272859
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 1382193
5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 80607865
4-chloro-2-[(4-chloro-3-fluorophenoxy)methyl]pyridine
CID 82716789

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3-fluorophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(4-chloro-3-fluorophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine (CID 82716920) is 5-[(4-chloro-3-fluorophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(4-chloro-3-fluorophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(4-chloro-3-fluorophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine is CNc1nnc(COc2ccc(Cl)c(F)c2)s1.
What is the InChIKey of 5-[(4-chloro-3-fluorophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine?
The InChIKey is XOJJBXWXRRCQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN3OS/c1-13-10-15-14-9(17-10)5-16-6-2-3-7(11)8(12)4-6/h2-4H,5H2,1H3,(H,13,15).
What are the key properties of 5-[(4-chloro-3-fluorophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine?
5-[(4-chloro-3-fluorophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine has a molecular weight of 273.72 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3-fluorophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 82716920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).