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

C27H11BrF20I2N4 — CID 139578317

IUPAC1-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-4-iodopyrazole;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]-4-iodopyrazole
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C(F)(F)F)c1-n1cc(I)cn1.FC(F)(F)c1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(Br)c1-n1cc(I)cn1
InChIInChI=1S/C14H7F10IN2.C13H4BrF10IN2/c1-6-2-7(11(15,13(19,20)21)14(22,23)24)3-9(12(16,17)18)10(6)27-5-8(25)4-26-27;14-8-2-5(10(15,12(19,20)21)13(22,23)24)1-7(11(16,17)18)9(8)27-4-6(25)3-26-27/h2-5H,1H3;1-4H
InChIKeyNFTPUUCNDIPSMJ-UHFFFAOYSA-N
MW1105.08 g/mol
LogP12.64
Rot. Bonds4

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

1-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-4-iodopyrazole;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]-4-iodopyrazole (PubChem CID 139578317) has the molecular formula C27H11BrF20I2N4 and a molecular weight of 1105.08 g/mol. Its IUPAC name is 1-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-4-iodopyrazole;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]-4-iodopyrazole.

Molecular Properties

Compound Name1-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-4-iodopyrazole;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]-4-iodopyrazole
PubChem CID139578317
Molecular FormulaC27H11BrF20I2N4
Molecular Weight1105.08 g/mol
Exact Mass1103.79
IUPAC Name1-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-4-iodopyrazole;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]-4-iodopyrazole
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C(F)(F)F)c1-n1cc(I)cn1.FC(F)(F)c1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(Br)c1-n1cc(I)cn1
InChIInChI=1S/C14H7F10IN2.C13H4BrF10IN2/c1-6-2-7(11(15,13(19,20)21)14(22,23)24)3-9(12(16,17)18)10(6)27-5-8(25)4-26-27;14-8-2-5(10(15,12(19,20)21)13(22,23)24)1-7(11(16,17)18)9(8)27-4-6(25)3-26-27/h2-5H,1H3;1-4H
InChIKeyNFTPUUCNDIPSMJ-UHFFFAOYSA-N
XLogP12.64
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001105.08
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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]-4-iodopyrazole;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]-4-iodopyrazole?
The IUPAC name of 1-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-4-iodopyrazole;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]-4-iodopyrazole (CID 139578317) is 1-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-4-iodopyrazole;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]-4-iodopyrazole.
What is the SMILES notation for 1-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-4-iodopyrazole;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]-4-iodopyrazole?
The canonical SMILES for 1-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-4-iodopyrazole;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]-4-iodopyrazole is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C(F)(F)F)c1-n1cc(I)cn1.FC(F)(F)c1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(Br)c1-n1cc(I)cn1.
What is the InChIKey of 1-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-4-iodopyrazole;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]-4-iodopyrazole?
The InChIKey is NFTPUUCNDIPSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F10IN2.C13H4BrF10IN2/c1-6-2-7(11(15,13(19,20)21)14(22,23)24)3-9(12(16,17)18)10(6)27-5-8(25)4-26-27;14-8-2-5(10(15,12(19,20)21)13(22,23)24)1-7(11(16,17)18)9(8)27-4-6(25)3-26-27/h2-5H,1H3;1-4H.
What are the key properties of 1-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-4-iodopyrazole;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]-4-iodopyrazole?
1-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-4-iodopyrazole;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]-4-iodopyrazole has a molecular weight of 1105.08 g/mol, XLogP of 12.64, 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]-4-iodopyrazole;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]-4-iodopyrazole is sourced from PubChem (CID 139578317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).