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

C8H3ClF10N4O — CID 3559572

IUPAC6-chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-N-(1,2,4-triazol-4-yl)hexanamide
SMILESO=C(Nn1cnnc1)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)3(24)22-23-1-20-21-2-23/h1-2H,(H,22,24)
InChIKeyLNGBMIFIKFYBTR-UHFFFAOYSA-N
MW396.57 g/mol
LogP2.72
Rot. Bonds6

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

6-chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-N-(1,2,4-triazol-4-yl)hexanamide (PubChem CID 3559572) 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-(1,2,4-triazol-4-yl)hexanamide.

Molecular Properties

Compound Name6-chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-N-(1,2,4-triazol-4-yl)hexanamide
PubChem CID3559572
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-(1,2,4-triazol-4-yl)hexanamide
SMILESO=C(Nn1cnnc1)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)3(24)22-23-1-20-21-2-23/h1-2H,(H,22,24)
InChIKeyLNGBMIFIKFYBTR-UHFFFAOYSA-N
XLogP2.72
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 52.72
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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Related Compounds

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4H-1,2,4-triazol-4-yl)nonanamide
CID 2748498
2,2,3,3,4,4,5,5,5-nonafluoro-N-(1,2,4-triazol-4-yl)pentanamide
CID 3348870
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(1,2,4-triazol-4-yl)heptanamide
CID 3564386
8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-N-(1,2,4-triazol-4-yl)octanamide
CID 3649476
9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide
CID 4106925
4-chloro-2,2,3,3,4,4-hexafluoro-N-(1,2,4-triazol-4-yl)butanamide
CID 4173653
2,2,3,3,4,4,4-heptafluoro-N-(1,2,4-triazol-4-yl)butanamide
CID 4247691
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide
CID 4646714
2,2,3,3,4,4,5,5-octafluoro-N-(1,2,4-triazol-4-yl)pentanamide
CID 4686945
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(1,2,4-triazol-4-yl)heptanamide
CID 5071073
6-chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-N-(4H-1,2,4-triazol-3-yl)hexanamide
CID 171983358

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-N-(1,2,4-triazol-4-yl)hexanamide?
The IUPAC name of 6-chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-N-(1,2,4-triazol-4-yl)hexanamide (CID 3559572) is 6-chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-N-(1,2,4-triazol-4-yl)hexanamide.
What is the SMILES notation for 6-chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-N-(1,2,4-triazol-4-yl)hexanamide?
The canonical SMILES for 6-chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-N-(1,2,4-triazol-4-yl)hexanamide is O=C(Nn1cnnc1)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-(1,2,4-triazol-4-yl)hexanamide?
The InChIKey is LNGBMIFIKFYBTR-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)3(24)22-23-1-20-21-2-23/h1-2H,(H,22,24).
What are the key properties of 6-chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-N-(1,2,4-triazol-4-yl)hexanamide?
6-chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-N-(1,2,4-triazol-4-yl)hexanamide has a molecular weight of 396.57 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-(1,2,4-triazol-4-yl)hexanamide is sourced from PubChem (CID 3559572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).