2-[[(2R,4S)-2-(bromomethyl)-4-(2,4-difluorophenyl)-1,3-dioxolan-4-yl]methyl]triazole

C13H12BrF2N3O2 — CID 121404935

IUPAC2-[[(2R,4S)-2-(bromomethyl)-4-(2,4-difluorophenyl)-1,3-dioxolan-4-yl]methyl]triazole
SMILESFc1ccc([C@]2(Cn3nccn3)CO[C@@H](CBr)O2)c(F)c1
InChIInChI=1S/C13H12BrF2N3O2/c14-6-12-20-8-13(21-12,7-19-17-3-4-18-19)10-2-1-9(15)5-11(10)16/h1-5,12H,6-8H2/t12-,13+/m1/s1
InChIKeyWMSQRJVKFBQBDA-OLZOCXBDSA-N
MW360.16 g/mol
LogP2.22
Rot. Bonds4

About 2-[[(2R,4S)-2-(bromomethyl)-4-(2,4-difluorophenyl)-1,3-dioxolan-4-yl]methyl]triazole

2-[[(2R,4S)-2-(bromomethyl)-4-(2,4-difluorophenyl)-1,3-dioxolan-4-yl]methyl]triazole (PubChem CID 121404935) has the molecular formula C13H12BrF2N3O2 and a molecular weight of 360.16 g/mol. Its IUPAC name is 2-[[(2R,4S)-2-(bromomethyl)-4-(2,4-difluorophenyl)-1,3-dioxolan-4-yl]methyl]triazole.

Molecular Properties

Compound Name2-[[(2R,4S)-2-(bromomethyl)-4-(2,4-difluorophenyl)-1,3-dioxolan-4-yl]methyl]triazole
PubChem CID121404935
Molecular FormulaC13H12BrF2N3O2
Molecular Weight360.16 g/mol
Exact Mass359.01
IUPAC Name2-[[(2R,4S)-2-(bromomethyl)-4-(2,4-difluorophenyl)-1,3-dioxolan-4-yl]methyl]triazole
SMILESFc1ccc([C@]2(Cn3nccn3)CO[C@@H](CBr)O2)c(F)c1
InChIInChI=1S/C13H12BrF2N3O2/c14-6-12-20-8-13(21-12,7-19-17-3-4-18-19)10-2-1-9(15)5-11(10)16/h1-5,12H,6-8H2/t12-,13+/m1/s1
InChIKeyWMSQRJVKFBQBDA-OLZOCXBDSA-N
XLogP2.22
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.16
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methanol
CID 70972074
[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 11308088
6-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]hexanoic acid
CID 14329870
1-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]imidazole
CID 22285361
1-[[2-(2,4-difluorophenyl)-4-methyloxetan-2-yl]methyl]-1,2,4-triazole
CID 15008578
1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-propan-2-ylimidazolidin-2-one;hydroiodide
CID 141036592
2-(2-tert-butyl-3,3-dimethylbutyl)-4-[4-[4-[4-[[(2S)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 59910064
1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-propan-2-ylimidazolidine-2,4-dione;hydrate
CID 141270380
1-[2-(bromomethyl)-1-methylcyclopropyl]-2,4-difluorobenzene
CID 81357701
2-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl hydrogen sulfite
CID 138607907
[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,3-dihydro-1,2,4-triazol-2-ylmethyl)oxolan-3-yl]methanol
CID 163948667
4-[[(1S,2R)-1-(2,4-difluorophenyl)-2-methylcyclopropyl]methyl]-1,2,4-triazole
CID 129124767

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,4S)-2-(bromomethyl)-4-(2,4-difluorophenyl)-1,3-dioxolan-4-yl]methyl]triazole?
The IUPAC name of 2-[[(2R,4S)-2-(bromomethyl)-4-(2,4-difluorophenyl)-1,3-dioxolan-4-yl]methyl]triazole (CID 121404935) is 2-[[(2R,4S)-2-(bromomethyl)-4-(2,4-difluorophenyl)-1,3-dioxolan-4-yl]methyl]triazole.
What is the SMILES notation for 2-[[(2R,4S)-2-(bromomethyl)-4-(2,4-difluorophenyl)-1,3-dioxolan-4-yl]methyl]triazole?
The canonical SMILES for 2-[[(2R,4S)-2-(bromomethyl)-4-(2,4-difluorophenyl)-1,3-dioxolan-4-yl]methyl]triazole is Fc1ccc([C@]2(Cn3nccn3)CO[C@@H](CBr)O2)c(F)c1.
What is the InChIKey of 2-[[(2R,4S)-2-(bromomethyl)-4-(2,4-difluorophenyl)-1,3-dioxolan-4-yl]methyl]triazole?
The InChIKey is WMSQRJVKFBQBDA-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H12BrF2N3O2/c14-6-12-20-8-13(21-12,7-19-17-3-4-18-19)10-2-1-9(15)5-11(10)16/h1-5,12H,6-8H2/t12-,13+/m1/s1.
What are the key properties of 2-[[(2R,4S)-2-(bromomethyl)-4-(2,4-difluorophenyl)-1,3-dioxolan-4-yl]methyl]triazole?
2-[[(2R,4S)-2-(bromomethyl)-4-(2,4-difluorophenyl)-1,3-dioxolan-4-yl]methyl]triazole has a molecular weight of 360.16 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,4S)-2-(bromomethyl)-4-(2,4-difluorophenyl)-1,3-dioxolan-4-yl]methyl]triazole is sourced from PubChem (CID 121404935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).