3-(bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-propan-2-yl-1,2,4-triazole

C9H10BrF6N3 — CID 103311308

IUPAC3-(bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1c(CBr)nnc1C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H10BrF6N3/c1-4(2)19-5(3-10)17-18-7(19)6(8(11,12)13)9(14,15)16/h4,6H,3H2,1-2H3
InChIKeyHDLUXNJFBSPRRG-UHFFFAOYSA-N
MW354.09 g/mol
LogP3.96
Rot. Bonds3

About 3-(bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-propan-2-yl-1,2,4-triazole

3-(bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-propan-2-yl-1,2,4-triazole (PubChem CID 103311308) has the molecular formula C9H10BrF6N3 and a molecular weight of 354.09 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-propan-2-yl-1,2,4-triazole
PubChem CID103311308
Molecular FormulaC9H10BrF6N3
Molecular Weight354.09 g/mol
Exact Mass353.00
IUPAC Name3-(bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1c(CBr)nnc1C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H10BrF6N3/c1-4(2)19-5(3-10)17-18-7(19)6(8(11,12)13)9(14,15)16/h4,6H,3H2,1-2H3
InChIKeyHDLUXNJFBSPRRG-UHFFFAOYSA-N
XLogP3.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.09
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Fluoropropyl)-4,5-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
CID 91186237
1,5-Di(propan-2-yl)-3-(trifluoromethyl)-1,2,4-triazole
CID 57973778
3,4-Di(propan-2-yl)-5-(trifluoromethyl)-1,2,4-triazole
CID 57973802
3-Tert-butyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 59539542
3-Methyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 68355367
3-Cyclopropyl-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 71010953
3-Ethyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole
CID 89734320
3,4-Diethyl-5-(trifluoromethyl)-1,2,4-triazole
CID 91362534
3-Cyclopropyl-5-ethyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 117905819
4-Methyl-3-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazole
CID 123605750
3-Tert-butyl-5-(difluoromethyl)-4-methyl-1,2,4-triazole
CID 129175046
4-(Difluoromethyl)-3-methyl-5-propan-2-yl-1,2,4-triazole
CID 147268249

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-propan-2-yl-1,2,4-triazole (CID 103311308) is 3-(bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-propan-2-yl-1,2,4-triazole is CC(C)n1c(CBr)nnc1C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-(bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-propan-2-yl-1,2,4-triazole?
The InChIKey is HDLUXNJFBSPRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF6N3/c1-4(2)19-5(3-10)17-18-7(19)6(8(11,12)13)9(14,15)16/h4,6H,3H2,1-2H3.
What are the key properties of 3-(bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-propan-2-yl-1,2,4-triazole?
3-(bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-propan-2-yl-1,2,4-triazole has a molecular weight of 354.09 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 103311308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).