4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane;2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazole;5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole

C42H43ClF6N8O4 — CID 159846628

IUPAC4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane;2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazole;5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole
SMILESCC1(C)OCC(CCl)O1.CC1(C)OCC(Cn2nnc(-c3ccccc3Cc3ccc(C(F)(F)F)cc3)n2)O1.FC(F)(F)c1ccc(Cc2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C21H21F3N4O2.C15H11F3N4.C6H11ClO2/c1-20(2)29-13-17(30-20)12-28-26-19(25-27-28)18-6-4-3-5-15(18)11-14-7-9-16(10-8-14)21(22,23)24;16-15(17,18)12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)14-19-21-22-20-14;1-6(2)8-4-5(3-7)9-6/h3-10,17H,11-13H2,1-2H3;1-8H,9H2,(H,19,20,21,22);5H,3-4H2,1-2H3
InChIKeyNPJVZRREVGOZNS-UHFFFAOYSA-N
MW873.30 g/mol
LogP8.95
Rot. Bonds9

About 4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane;2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazole;5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole

4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane;2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazole;5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole (PubChem CID 159846628) has the molecular formula C42H43ClF6N8O4 and a molecular weight of 873.30 g/mol. Its IUPAC name is 4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane;2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazole;5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane;2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazole;5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole
PubChem CID159846628
Molecular FormulaC42H43ClF6N8O4
Molecular Weight873.30 g/mol
Exact Mass872.30
IUPAC Name4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane;2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazole;5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole
SMILESCC1(C)OCC(CCl)O1.CC1(C)OCC(Cn2nnc(-c3ccccc3Cc3ccc(C(F)(F)F)cc3)n2)O1.FC(F)(F)c1ccc(Cc2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C21H21F3N4O2.C15H11F3N4.C6H11ClO2/c1-20(2)29-13-17(30-20)12-28-26-19(25-27-28)18-6-4-3-5-15(18)11-14-7-9-16(10-8-14)21(22,23)24;16-15(17,18)12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)14-19-21-22-20-14;1-6(2)8-4-5(3-7)9-6/h3-10,17H,11-13H2,1-2H3;1-8H,9H2,(H,19,20,21,22);5H,3-4H2,1-2H3
InChIKeyNPJVZRREVGOZNS-UHFFFAOYSA-N
XLogP8.95
TPSA134.98 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.30
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane;2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazole;5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole with MolForge

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Related Compounds

5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole
CID 157133438
4-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]piperidin-4-ol
CID 158071686
2-(2H-tetrazol-5-yl)-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazole
CID 159208461
3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyrrolidin-3-ol
CID 157096103
(1-methylpyrazol-4-yl)boronic acid;2-(1-methylpyrazol-4-yl)-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazole;5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole
CID 158413987
1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]butan-2-ol
CID 158381907
3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]thietan-3-ol
CID 159174513
N-[2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]ethyl]acetamide
CID 146734891
3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyridine
CID 161232525
[1-methylsulfonyl-3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl] methanesulfonate
CID 158194272
1-methylsulfonyl-3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyrrolidin-3-ol
CID 157096104
5-[2-[[4-[[3-(1,1-difluorobutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 19903826

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane;2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazole;5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole?
The IUPAC name of 4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane;2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazole;5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole (CID 159846628) is 4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane;2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazole;5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane;2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazole;5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole?
The canonical SMILES for 4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane;2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazole;5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole is CC1(C)OCC(CCl)O1.CC1(C)OCC(Cn2nnc(-c3ccccc3Cc3ccc(C(F)(F)F)cc3)n2)O1.FC(F)(F)c1ccc(Cc2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane;2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazole;5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole?
The InChIKey is NPJVZRREVGOZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2.C15H11F3N4.C6H11ClO2/c1-20(2)29-13-17(30-20)12-28-26-19(25-27-28)18-6-4-3-5-15(18)11-14-7-9-16(10-8-14)21(22,23)24;16-15(17,18)12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)14-19-21-22-20-14;1-6(2)8-4-5(3-7)9-6/h3-10,17H,11-13H2,1-2H3;1-8H,9H2,(H,19,20,21,22);5H,3-4H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane;2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazole;5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole?
4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane;2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazole;5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole has a molecular weight of 873.30 g/mol, XLogP of 8.95, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane;2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazole;5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 159846628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).