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

C11H11ClFN3OS — CID 114264315

IUPAC5-[(2-chloro-5-fluorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(COc2cc(F)ccc2Cl)s1
InChIInChI=1S/C11H11ClFN3OS/c1-2-14-11-16-15-10(18-11)6-17-9-5-7(13)3-4-8(9)12/h3-5H,2,6H2,1H3,(H,14,16)
InChIKeyVAXBXNVSUBKDMT-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.34
Rot. Bonds5

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

5-[(2-chloro-5-fluorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine (PubChem CID 114264315) has the molecular formula C11H11ClFN3OS and a molecular weight of 287.75 g/mol. Its IUPAC name is 5-[(2-chloro-5-fluorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(2-chloro-5-fluorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
PubChem CID114264315
Molecular FormulaC11H11ClFN3OS
Molecular Weight287.75 g/mol
Exact Mass287.03
IUPAC Name5-[(2-chloro-5-fluorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(COc2cc(F)ccc2Cl)s1
InChIInChI=1S/C11H11ClFN3OS/c1-2-14-11-16-15-10(18-11)6-17-9-5-7(13)3-4-8(9)12/h3-5H,2,6H2,1H3,(H,14,16)
InChIKeyVAXBXNVSUBKDMT-UHFFFAOYSA-N
XLogP3.34
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-bromo-4-chlorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 80608490
5-[(4,5-dichloro-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 107501543
[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methoxy]phenyl]methanol
CID 80613528
5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 80601503
5-[(2-chloro-4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80614131
2-chloro-5-[(2-chloro-4-fluorophenoxy)methyl]-1,3,4-thiadiazole
CID 80606949
5-[(2,6-dichloro-4-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 80602257
1-chloro-2-ethoxy-4-fluorobenzene
CID 2773702
5-[(2,3-difluorophenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80614729
2-[(2-bromo-4-fluorophenoxy)methyl]-5-chloro-1,3,4-thiadiazole
CID 80611882
5-[(4-chloro-3-fluorophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 82716920
5-[(2-bromophenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80607857

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-5-fluorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(2-chloro-5-fluorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine (CID 114264315) is 5-[(2-chloro-5-fluorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(2-chloro-5-fluorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(2-chloro-5-fluorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine is CCNc1nnc(COc2cc(F)ccc2Cl)s1.
What is the InChIKey of 5-[(2-chloro-5-fluorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is VAXBXNVSUBKDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3OS/c1-2-14-11-16-15-10(18-11)6-17-9-5-7(13)3-4-8(9)12/h3-5H,2,6H2,1H3,(H,14,16).
What are the key properties of 5-[(2-chloro-5-fluorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
5-[(2-chloro-5-fluorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 287.75 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-5-fluorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114264315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).