1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole

C14H7F11N2O — CID 156732747

IUPAC1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole
SMILESFc1cc(C(F)(F)F)ccc1-n1cc(OCC(F)(F)C(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C14H7F11N2O/c15-9-3-7(12(18,19)20)1-2-10(9)27-5-8(4-26-27)28-6-11(16,17)13(21,22)14(23,24)25/h1-5H,6H2
InChIKeyZUMNTLQBIXAKQS-UHFFFAOYSA-N
MW428.20 g/mol
LogP5.24
Rot. Bonds5

About 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole

1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole (PubChem CID 156732747) has the molecular formula C14H7F11N2O and a molecular weight of 428.20 g/mol. Its IUPAC name is 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole.

Molecular Properties

Compound Name1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole
PubChem CID156732747
Molecular FormulaC14H7F11N2O
Molecular Weight428.20 g/mol
Exact Mass428.04
IUPAC Name1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole
SMILESFc1cc(C(F)(F)F)ccc1-n1cc(OCC(F)(F)C(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C14H7F11N2O/c15-9-3-7(12(18,19)20)1-2-10(9)27-5-8(4-26-27)28-6-11(16,17)13(21,22)14(23,24)25/h1-5H,6H2
InChIKeyZUMNTLQBIXAKQS-UHFFFAOYSA-N
XLogP5.24
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.20
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethylsulfonylphenyl)-4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole
CID 156732749
1-[2,4-bis(trifluoromethyl)phenyl]pyrazol-4-amine
CID 153285852
2-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxyethanol
CID 117230397
4-ethylsulfanyl-3-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazol-1-yl]-6-(1,2,4-triazol-1-yl)pyridazine
CID 156732767
1-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxypropan-2-one
CID 117230412
4-(azetidin-3-ylmethoxy)-1-[3-(trifluoromethyl)phenyl]pyrazole
CID 117230309
5-bromo-2-[4-(2,2,2-trifluoroethoxy)pyrazol-1-yl]pyridine
CID 166174831
3-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]oxymethyl]-1,2-oxazole
CID 167969681
2-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]oxyacetaldehyde
CID 117230074
4-(4-methoxypyrazol-1-yl)-3-(trifluoromethyl)aniline
CID 114273653
1-(4-chloro-3-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrazole
CID 118286964
2-[4-methyl-3-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanamine
CID 105410763

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole?
The IUPAC name of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole (CID 156732747) is 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole.
What is the SMILES notation for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole?
The canonical SMILES for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole is Fc1cc(C(F)(F)F)ccc1-n1cc(OCC(F)(F)C(F)(F)C(F)(F)F)cn1.
What is the InChIKey of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole?
The InChIKey is ZUMNTLQBIXAKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F11N2O/c15-9-3-7(12(18,19)20)1-2-10(9)27-5-8(4-26-27)28-6-11(16,17)13(21,22)14(23,24)25/h1-5H,6H2.
What are the key properties of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole?
1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole has a molecular weight of 428.20 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole is sourced from PubChem (CID 156732747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).