4-bromo-3-iodo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole

C8H9BrF3IN2O — CID 79784992

IUPAC4-bromo-3-iodo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
SMILESFC(F)(F)COCCCn1cc(Br)c(I)n1
InChIInChI=1S/C8H9BrF3IN2O/c9-6-4-15(14-7(6)13)2-1-3-16-5-8(10,11)12/h4H,1-3,5H2
InChIKeyNMCJIEHXFUCOHU-UHFFFAOYSA-N
MW412.98 g/mol
LogP3.22
Rot. Bonds5

About 4-bromo-3-iodo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole

4-bromo-3-iodo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole (PubChem CID 79784992) has the molecular formula C8H9BrF3IN2O and a molecular weight of 412.98 g/mol. Its IUPAC name is 4-bromo-3-iodo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole.

Molecular Properties

Compound Name4-bromo-3-iodo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
PubChem CID79784992
Molecular FormulaC8H9BrF3IN2O
Molecular Weight412.98 g/mol
Exact Mass411.89
IUPAC Name4-bromo-3-iodo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
SMILESFC(F)(F)COCCCn1cc(Br)c(I)n1
InChIInChI=1S/C8H9BrF3IN2O/c9-6-4-15(14-7(6)13)2-1-3-16-5-8(10,11)12/h4H,1-3,5H2
InChIKeyNMCJIEHXFUCOHU-UHFFFAOYSA-N
XLogP3.22
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.98
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-iodo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
CID 79785727
4-bromo-1-(2-butoxyethyl)-3-iodopyrazole
CID 79785457
4-bromo-3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole
CID 112592605
1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonamide
CID 81341139
[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methanamine
CID 62727099
4-iodo-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
CID 79785606
4-(1-chloroethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole
CID 81449621
4-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole
CID 106720831
1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-carbaldehyde
CID 106716641
4-bromo-1-(2-tert-butylsulfonylethyl)-3-iodopyrazole
CID 106735149
2-methyl-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-2-amine
CID 62732130
4-(1-chloropropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole
CID 113482933

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-iodo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole?
The IUPAC name of 4-bromo-3-iodo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole (CID 79784992) is 4-bromo-3-iodo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole.
What is the SMILES notation for 4-bromo-3-iodo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole?
The canonical SMILES for 4-bromo-3-iodo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole is FC(F)(F)COCCCn1cc(Br)c(I)n1.
What is the InChIKey of 4-bromo-3-iodo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole?
The InChIKey is NMCJIEHXFUCOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF3IN2O/c9-6-4-15(14-7(6)13)2-1-3-16-5-8(10,11)12/h4H,1-3,5H2.
What are the key properties of 4-bromo-3-iodo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole?
4-bromo-3-iodo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole has a molecular weight of 412.98 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-iodo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole is sourced from PubChem (CID 79784992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).