5-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptyl)-1H-pyrazole

C10H3ClF14N2 — CID 10072568

IUPAC5-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptyl)-1H-pyrazole
SMILESFC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccn[nH]1
InChIInChI=1S/C10H3ClF14N2/c11-10(24,25)9(22,23)8(20,21)7(18,19)6(16,17)5(14,15)4(12,13)3-1-2-26-27-3/h1-2H,(H,26,27)
InChIKeyNFGPUOBZQTXPLM-UHFFFAOYSA-N
MW452.57 g/mol
LogP5.51
Rot. Bonds7

About 5-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptyl)-1H-pyrazole

5-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptyl)-1H-pyrazole (PubChem CID 10072568) has the molecular formula C10H3ClF14N2 and a molecular weight of 452.57 g/mol. Its IUPAC name is 5-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptyl)-1H-pyrazole.

Molecular Properties

Compound Name5-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptyl)-1H-pyrazole
PubChem CID10072568
Molecular FormulaC10H3ClF14N2
Molecular Weight452.57 g/mol
Exact Mass451.98
IUPAC Name5-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptyl)-1H-pyrazole
SMILESFC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccn[nH]1
InChIInChI=1S/C10H3ClF14N2/c11-10(24,25)9(22,23)8(20,21)7(18,19)6(16,17)5(14,15)4(12,13)3-1-2-26-27-3/h1-2H,(H,26,27)
InChIKeyNFGPUOBZQTXPLM-UHFFFAOYSA-N
XLogP5.51
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.57
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 5-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptyl)-1H-pyrazole?
The IUPAC name of 5-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptyl)-1H-pyrazole (CID 10072568) is 5-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptyl)-1H-pyrazole.
What is the SMILES notation for 5-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptyl)-1H-pyrazole?
The canonical SMILES for 5-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptyl)-1H-pyrazole is FC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccn[nH]1.
What is the InChIKey of 5-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptyl)-1H-pyrazole?
The InChIKey is NFGPUOBZQTXPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3ClF14N2/c11-10(24,25)9(22,23)8(20,21)7(18,19)6(16,17)5(14,15)4(12,13)3-1-2-26-27-3/h1-2H,(H,26,27).
What are the key properties of 5-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptyl)-1H-pyrazole?
5-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptyl)-1H-pyrazole has a molecular weight of 452.57 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptyl)-1H-pyrazole is sourced from PubChem (CID 10072568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).