6-chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-N-(1H-1,2,4-triazol-5-yl)hexanamide

C8H3ClF10N4O — CID 171983358

IUPAC6-chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-N-(1H-1,2,4-triazol-5-yl)hexanamide
SMILESO=C(Nc1ncn[nH]1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C8H3ClF10N4O/c9-8(18,19)7(16,17)6(14,15)5(12,13)4(10,11)2(24)22-3-20-1-21-23-3/h1H,(H2,20,21,22,23,24)
InChIKeyYRLICLBTSQQQBQ-UHFFFAOYSA-N
MW396.57 g/mol
LogP3.12
Rot. Bonds6

About 6-chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-N-(1H-1,2,4-triazol-5-yl)hexanamide

6-chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-N-(1H-1,2,4-triazol-5-yl)hexanamide (PubChem CID 171983358) has the molecular formula C8H3ClF10N4O and a molecular weight of 396.57 g/mol. Its IUPAC name is 6-chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-N-(1H-1,2,4-triazol-5-yl)hexanamide.

Molecular Properties

Compound Name6-chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-N-(1H-1,2,4-triazol-5-yl)hexanamide
PubChem CID171983358
Molecular FormulaC8H3ClF10N4O
Molecular Weight396.57 g/mol
Exact Mass395.98
IUPAC Name6-chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-N-(1H-1,2,4-triazol-5-yl)hexanamide
SMILESO=C(Nc1ncn[nH]1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C8H3ClF10N4O/c9-8(18,19)7(16,17)6(14,15)5(12,13)4(10,11)2(24)22-3-20-1-21-23-3/h1H,(H2,20,21,22,23,24)
InChIKeyYRLICLBTSQQQBQ-UHFFFAOYSA-N
XLogP3.12
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-N-(1H-1,2,4-triazol-5-yl)hexanamide?
The IUPAC name of 6-chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-N-(1H-1,2,4-triazol-5-yl)hexanamide (CID 171983358) is 6-chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-N-(1H-1,2,4-triazol-5-yl)hexanamide.
What is the SMILES notation for 6-chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-N-(1H-1,2,4-triazol-5-yl)hexanamide?
The canonical SMILES for 6-chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-N-(1H-1,2,4-triazol-5-yl)hexanamide is O=C(Nc1ncn[nH]1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of 6-chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-N-(1H-1,2,4-triazol-5-yl)hexanamide?
The InChIKey is YRLICLBTSQQQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF10N4O/c9-8(18,19)7(16,17)6(14,15)5(12,13)4(10,11)2(24)22-3-20-1-21-23-3/h1H,(H2,20,21,22,23,24).
What are the key properties of 6-chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-N-(1H-1,2,4-triazol-5-yl)hexanamide?
6-chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-N-(1H-1,2,4-triazol-5-yl)hexanamide has a molecular weight of 396.57 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-N-(1H-1,2,4-triazol-5-yl)hexanamide is sourced from PubChem (CID 171983358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).