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

C9H4Cl2F7N3OS — CID 139221877

IUPAC2,2-dichloro-N-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1nnc(C(F)(F)C(F)(F)C(F)(F)F)s1)C1CC1(Cl)Cl
InChIInChI=1S/C9H4Cl2F7N3OS/c10-6(11)1-2(6)3(22)19-5-21-20-4(23-5)7(12,13)8(14,15)9(16,17)18/h2H,1H2,(H,19,21,22)
InChIKeyFIFPVVBPEHWADT-UHFFFAOYSA-N
MW406.11 g/mol
LogP3.96
Rot. Bonds4

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

2,2-dichloro-N-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 139221877) has the molecular formula C9H4Cl2F7N3OS and a molecular weight of 406.11 g/mol. Its IUPAC name is 2,2-dichloro-N-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dichloro-N-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID139221877
Molecular FormulaC9H4Cl2F7N3OS
Molecular Weight406.11 g/mol
Exact Mass404.93
IUPAC Name2,2-dichloro-N-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1nnc(C(F)(F)C(F)(F)C(F)(F)F)s1)C1CC1(Cl)Cl
InChIInChI=1S/C9H4Cl2F7N3OS/c10-6(11)1-2(6)3(22)19-5-21-20-4(23-5)7(12,13)8(14,15)9(16,17)18/h2H,1H2,(H,19,21,22)
InChIKeyFIFPVVBPEHWADT-UHFFFAOYSA-N
XLogP3.96
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.11
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2-dichloro-N-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-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-N-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of 2,2-dichloro-N-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide (CID 139221877) is 2,2-dichloro-N-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dichloro-N-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dichloro-N-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide is O=C(Nc1nnc(C(F)(F)C(F)(F)C(F)(F)F)s1)C1CC1(Cl)Cl.
What is the InChIKey of 2,2-dichloro-N-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is FIFPVVBPEHWADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2F7N3OS/c10-6(11)1-2(6)3(22)19-5-21-20-4(23-5)7(12,13)8(14,15)9(16,17)18/h2H,1H2,(H,19,21,22).
What are the key properties of 2,2-dichloro-N-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide?
2,2-dichloro-N-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 406.11 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 139221877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).