1-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]pyrazole;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]pyrazole

C27H13BrF20N4 — CID 161490049

IUPAC1-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]pyrazole;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]pyrazole
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C(F)(F)F)c1-n1cccn1.FC(F)(F)c1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(Br)c1-n1cccn1
InChIInChI=1S/C14H8F10N2.C13H5BrF10N2/c1-7-5-8(11(15,13(19,20)21)14(22,23)24)6-9(12(16,17)18)10(7)26-4-2-3-25-26;14-8-5-6(10(15,12(19,20)21)13(22,23)24)4-7(11(16,17)18)9(8)26-3-1-2-25-26/h2-6H,1H3;1-5H
InChIKeyWFMFXFAFBXQQSB-UHFFFAOYSA-N
MW853.29 g/mol
LogP11.43
Rot. Bonds4

About 1-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]pyrazole;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]pyrazole

1-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]pyrazole;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]pyrazole (PubChem CID 161490049) has the molecular formula C27H13BrF20N4 and a molecular weight of 853.29 g/mol. Its IUPAC name is 1-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]pyrazole;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]pyrazole.

Molecular Properties

Compound Name1-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]pyrazole;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]pyrazole
PubChem CID161490049
Molecular FormulaC27H13BrF20N4
Molecular Weight853.29 g/mol
Exact Mass852.00
IUPAC Name1-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]pyrazole;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]pyrazole
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C(F)(F)F)c1-n1cccn1.FC(F)(F)c1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(Br)c1-n1cccn1
InChIInChI=1S/C14H8F10N2.C13H5BrF10N2/c1-7-5-8(11(15,13(19,20)21)14(22,23)24)6-9(12(16,17)18)10(7)26-4-2-3-25-26;14-8-5-6(10(15,12(19,20)21)13(22,23)24)4-7(11(16,17)18)9(8)26-3-1-2-25-26/h2-6H,1H3;1-5H
InChIKeyWFMFXFAFBXQQSB-UHFFFAOYSA-N
XLogP11.43
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.29
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]pyrazole;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]pyrazole with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]pyrazole;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]pyrazole?
The IUPAC name of 1-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]pyrazole;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]pyrazole (CID 161490049) is 1-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]pyrazole;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]pyrazole.
What is the SMILES notation for 1-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]pyrazole;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]pyrazole?
The canonical SMILES for 1-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]pyrazole;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]pyrazole is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C(F)(F)F)c1-n1cccn1.FC(F)(F)c1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(Br)c1-n1cccn1.
What is the InChIKey of 1-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]pyrazole;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]pyrazole?
The InChIKey is WFMFXFAFBXQQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F10N2.C13H5BrF10N2/c1-7-5-8(11(15,13(19,20)21)14(22,23)24)6-9(12(16,17)18)10(7)26-4-2-3-25-26;14-8-5-6(10(15,12(19,20)21)13(22,23)24)4-7(11(16,17)18)9(8)26-3-1-2-25-26/h2-6H,1H3;1-5H.
What are the key properties of 1-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]pyrazole;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]pyrazole?
1-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]pyrazole;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]pyrazole has a molecular weight of 853.29 g/mol, XLogP of 11.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]pyrazole;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]pyrazole is sourced from PubChem (CID 161490049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).