phenyl 4-(fluoromethyl)thiadiazole-5-carboxylate

C10H7FN2O2S — CID 141237844

IUPACphenyl 4-(fluoromethyl)thiadiazole-5-carboxylate
SMILESO=C(Oc1ccccc1)c1snnc1CF
InChIInChI=1S/C10H7FN2O2S/c11-6-8-9(16-13-12-8)10(14)15-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyKVEBULCEWMDATD-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.23
Rot. Bonds3

About phenyl 4-(fluoromethyl)thiadiazole-5-carboxylate

phenyl 4-(fluoromethyl)thiadiazole-5-carboxylate (PubChem CID 141237844) has the molecular formula C10H7FN2O2S and a molecular weight of 238.24 g/mol. Its IUPAC name is phenyl 4-(fluoromethyl)thiadiazole-5-carboxylate.

Molecular Properties

Compound Namephenyl 4-(fluoromethyl)thiadiazole-5-carboxylate
PubChem CID141237844
Molecular FormulaC10H7FN2O2S
Molecular Weight238.24 g/mol
Exact Mass238.02
IUPAC Namephenyl 4-(fluoromethyl)thiadiazole-5-carboxylate
SMILESO=C(Oc1ccccc1)c1snnc1CF
InChIInChI=1S/C10H7FN2O2S/c11-6-8-9(16-13-12-8)10(14)15-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyKVEBULCEWMDATD-UHFFFAOYSA-N
XLogP2.23
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-Chlorophenyl 4-methyl-1,2,3-thiadiazole-5-carboxylate
CID 16015214
2-Chlorophenyl 4-methyl-1,2,3-thiadiazole-5-carboxylate
CID 16015222
4-Cyanophenyl 4-methyl-1,2,3-thiadiazole-5-carboxylate
CID 16015216
3,5-Dimethylphenyl 4-methyl-1,2,3-thiadiazole-5-carboxylate
CID 16015242
3-Methylphenyl 4-methyl-1,2,3-thiadiazole-5-carboxylate
CID 16015218
2-Methylphenyl 4-methyl-1,2,3-thiadiazole-5-carboxylate
CID 16015220
3,4-Dimethylphenyl 4-methyl-1,2,3-thiadiazole-5-carboxylate
CID 16015224
2,3-Dimethylphenyl 4-methyl-1,2,3-thiadiazole-5-carboxylate
CID 16015244
4-(Propan-2-yl)phenyl 4-methyl-1,2,3-thiadiazole-5-carboxylate
CID 16015246
(4-Fluorophenyl) 4-methylthiadiazole-5-carboxylate
CID 50939752
Phenyl 5-(fluoromethyl)thiadiazole-4-carboxylate
CID 141237801
[4-(Trifluoromethoxy)phenyl]methyl 4-methylthiadiazole-5-carboxylate
CID 141868432

Frequently Asked Questions

What is the IUPAC name of phenyl 4-(fluoromethyl)thiadiazole-5-carboxylate?
The IUPAC name of phenyl 4-(fluoromethyl)thiadiazole-5-carboxylate (CID 141237844) is phenyl 4-(fluoromethyl)thiadiazole-5-carboxylate.
What is the SMILES notation for phenyl 4-(fluoromethyl)thiadiazole-5-carboxylate?
The canonical SMILES for phenyl 4-(fluoromethyl)thiadiazole-5-carboxylate is O=C(Oc1ccccc1)c1snnc1CF.
What is the InChIKey of phenyl 4-(fluoromethyl)thiadiazole-5-carboxylate?
The InChIKey is KVEBULCEWMDATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN2O2S/c11-6-8-9(16-13-12-8)10(14)15-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of phenyl 4-(fluoromethyl)thiadiazole-5-carboxylate?
phenyl 4-(fluoromethyl)thiadiazole-5-carboxylate has a molecular weight of 238.24 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(fluoromethyl)thiadiazole-5-carboxylate is sourced from PubChem (CID 141237844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).