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

C10H4Cl2F9N3OS — CID 139221880

IUPAC2,2-dichloro-N-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1nnc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s1)C1CC1(Cl)Cl
InChIInChI=1S/C10H4Cl2F9N3OS/c11-6(12)1-2(6)3(25)22-5-24-23-4(26-5)7(13,14)8(15,16)9(17,18)10(19,20)21/h2H,1H2,(H,22,24,25)
InChIKeyXBUFLDBIDWZKFA-UHFFFAOYSA-N
MW456.12 g/mol
LogP4.60
Rot. Bonds5

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

2,2-dichloro-N-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 139221880) has the molecular formula C10H4Cl2F9N3OS and a molecular weight of 456.12 g/mol. Its IUPAC name is 2,2-dichloro-N-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dichloro-N-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID139221880
Molecular FormulaC10H4Cl2F9N3OS
Molecular Weight456.12 g/mol
Exact Mass454.93
IUPAC Name2,2-dichloro-N-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1nnc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s1)C1CC1(Cl)Cl
InChIInChI=1S/C10H4Cl2F9N3OS/c11-6(12)1-2(6)3(25)22-5-24-23-4(26-5)7(13,14)8(15,16)9(17,18)10(19,20)21/h2H,1H2,(H,22,24,25)
InChIKeyXBUFLDBIDWZKFA-UHFFFAOYSA-N
XLogP4.60
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.12
LogP ≤ 54.60
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of 2,2-dichloro-N-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide (CID 139221880) is 2,2-dichloro-N-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dichloro-N-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dichloro-N-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide is O=C(Nc1nnc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s1)C1CC1(Cl)Cl.
What is the InChIKey of 2,2-dichloro-N-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is XBUFLDBIDWZKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl2F9N3OS/c11-6(12)1-2(6)3(25)22-5-24-23-4(26-5)7(13,14)8(15,16)9(17,18)10(19,20)21/h2H,1H2,(H,22,24,25).
What are the key properties of 2,2-dichloro-N-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide?
2,2-dichloro-N-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 456.12 g/mol, XLogP of 4.60, 5 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-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 139221880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).