N-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide

C9H6F7N3OS — CID 139221876

IUPACN-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1nnc(C(F)(F)C(F)(F)C(F)(F)F)s1)C1CC1
InChIInChI=1S/C9H6F7N3OS/c10-7(11,8(12,13)9(14,15)16)5-18-19-6(21-5)17-4(20)3-1-2-3/h3H,1-2H2,(H,17,19,20)
InChIKeyPFWJHZAIDOONEF-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.18
Rot. Bonds4

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

N-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide (PubChem CID 139221876) has the molecular formula C9H6F7N3OS and a molecular weight of 337.22 g/mol. Its IUPAC name is N-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
PubChem CID139221876
Molecular FormulaC9H6F7N3OS
Molecular Weight337.22 g/mol
Exact Mass337.01
IUPAC NameN-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1nnc(C(F)(F)C(F)(F)C(F)(F)F)s1)C1CC1
InChIInChI=1S/C9H6F7N3OS/c10-7(11,8(12,13)9(14,15)16)5-18-19-6(21-5)17-4(20)3-1-2-3/h3H,1-2H2,(H,17,19,20)
InChIKeyPFWJHZAIDOONEF-UHFFFAOYSA-N
XLogP3.18
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide (CID 139221876) is N-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide is O=C(Nc1nnc(C(F)(F)C(F)(F)C(F)(F)F)s1)C1CC1.
What is the InChIKey of N-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is PFWJHZAIDOONEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F7N3OS/c10-7(11,8(12,13)9(14,15)16)5-18-19-6(21-5)17-4(20)3-1-2-3/h3H,1-2H2,(H,17,19,20).
What are the key properties of N-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
N-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 337.22 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 139221876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).