2,2-dichloro-1-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide

C13H8Cl2F3N3OS — CID 139914678

IUPAC2,2-dichloro-1-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1nnc(C(F)(F)F)s1)C1(c2ccccc2)CC1(Cl)Cl
InChIInChI=1S/C13H8Cl2F3N3OS/c14-12(15)6-11(12,7-4-2-1-3-5-7)8(22)19-10-21-20-9(23-10)13(16,17)18/h1-5H,6H2,(H,19,21,22)
InChIKeyCKBMOFXPJDTBLN-UHFFFAOYSA-N
MW382.19 g/mol
LogP4.01
Rot. Bonds3

About 2,2-dichloro-1-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide

2,2-dichloro-1-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 139914678) has the molecular formula C13H8Cl2F3N3OS and a molecular weight of 382.19 g/mol. Its IUPAC name is 2,2-dichloro-1-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dichloro-1-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID139914678
Molecular FormulaC13H8Cl2F3N3OS
Molecular Weight382.19 g/mol
Exact Mass380.97
IUPAC Name2,2-dichloro-1-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1nnc(C(F)(F)F)s1)C1(c2ccccc2)CC1(Cl)Cl
InChIInChI=1S/C13H8Cl2F3N3OS/c14-12(15)6-11(12,7-4-2-1-3-5-7)8(22)19-10-21-20-9(23-10)13(16,17)18/h1-5H,6H2,(H,19,21,22)
InChIKeyCKBMOFXPJDTBLN-UHFFFAOYSA-N
XLogP4.01
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.19
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2-dichloro-1-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of 2,2-dichloro-1-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide (CID 139914678) is 2,2-dichloro-1-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dichloro-1-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dichloro-1-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide is O=C(Nc1nnc(C(F)(F)F)s1)C1(c2ccccc2)CC1(Cl)Cl.
What is the InChIKey of 2,2-dichloro-1-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is CKBMOFXPJDTBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F3N3OS/c14-12(15)6-11(12,7-4-2-1-3-5-7)8(22)19-10-21-20-9(23-10)13(16,17)18/h1-5H,6H2,(H,19,21,22).
What are the key properties of 2,2-dichloro-1-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide?
2,2-dichloro-1-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 382.19 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 139914678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).