3-(bromomethyl)pyridine;5-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-2H-tetrazole;3-[[5-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyridine;hydrobromide

C42H34Br2F6N10O2 — CID 158625242

IUPAC3-(bromomethyl)pyridine;5-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-2H-tetrazole;3-[[5-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyridine;hydrobromide
SMILESBr.BrCc1cccnc1.FC(F)(F)Oc1ccc(Cc2ccccc2-c2nn[nH]n2)cc1.FC(F)(F)Oc1ccc(Cc2ccccc2-c2nnn(Cc3cccnc3)n2)cc1
InChIInChI=1S/C21H16F3N5O.C15H11F3N4O.C6H6BrN.BrH/c22-21(23,24)30-18-9-7-15(8-10-18)12-17-5-1-2-6-19(17)20-26-28-29(27-20)14-16-4-3-11-25-13-16;16-15(17,18)23-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)14-19-21-22-20-14;7-4-6-2-1-3-8-5-6;/h1-11,13H,12,14H2;1-8H,9H2,(H,19,20,21,22);1-3,5H,4H2;1H
InChIKeyIDLHFSKCADQRRZ-UHFFFAOYSA-N
MW984.60 g/mol
LogP10.18
Rot. Bonds11

About 3-(bromomethyl)pyridine;5-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-2H-tetrazole;3-[[5-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyridine;hydrobromide

3-(bromomethyl)pyridine;5-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-2H-tetrazole;3-[[5-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyridine;hydrobromide (PubChem CID 158625242) has the molecular formula C42H34Br2F6N10O2 and a molecular weight of 984.60 g/mol. Its IUPAC name is 3-(bromomethyl)pyridine;5-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-2H-tetrazole;3-[[5-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyridine;hydrobromide.

Molecular Properties

Compound Name3-(bromomethyl)pyridine;5-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-2H-tetrazole;3-[[5-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyridine;hydrobromide
PubChem CID158625242
Molecular FormulaC42H34Br2F6N10O2
Molecular Weight984.60 g/mol
Exact Mass982.11
IUPAC Name3-(bromomethyl)pyridine;5-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-2H-tetrazole;3-[[5-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyridine;hydrobromide
SMILESBr.BrCc1cccnc1.FC(F)(F)Oc1ccc(Cc2ccccc2-c2nn[nH]n2)cc1.FC(F)(F)Oc1ccc(Cc2ccccc2-c2nnn(Cc3cccnc3)n2)cc1
InChIInChI=1S/C21H16F3N5O.C15H11F3N4O.C6H6BrN.BrH/c22-21(23,24)30-18-9-7-15(8-10-18)12-17-5-1-2-6-19(17)20-26-28-29(27-20)14-16-4-3-11-25-13-16;16-15(17,18)23-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)14-19-21-22-20-14;7-4-6-2-1-3-8-5-6;/h1-11,13H,12,14H2;1-8H,9H2,(H,19,20,21,22);1-3,5H,4H2;1H
InChIKeyIDLHFSKCADQRRZ-UHFFFAOYSA-N
XLogP10.18
TPSA142.30 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.60
LogP ≤ 510.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-(bromomethyl)pyridine;5-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-2H-tetrazole;3-[[5-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyridine;hydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)pyridine;5-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-2H-tetrazole;3-[[5-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyridine;hydrobromide?
The IUPAC name of 3-(bromomethyl)pyridine;5-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-2H-tetrazole;3-[[5-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyridine;hydrobromide (CID 158625242) is 3-(bromomethyl)pyridine;5-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-2H-tetrazole;3-[[5-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyridine;hydrobromide.
What is the SMILES notation for 3-(bromomethyl)pyridine;5-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-2H-tetrazole;3-[[5-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyridine;hydrobromide?
The canonical SMILES for 3-(bromomethyl)pyridine;5-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-2H-tetrazole;3-[[5-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyridine;hydrobromide is Br.BrCc1cccnc1.FC(F)(F)Oc1ccc(Cc2ccccc2-c2nn[nH]n2)cc1.FC(F)(F)Oc1ccc(Cc2ccccc2-c2nnn(Cc3cccnc3)n2)cc1.
What is the InChIKey of 3-(bromomethyl)pyridine;5-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-2H-tetrazole;3-[[5-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyridine;hydrobromide?
The InChIKey is IDLHFSKCADQRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O.C15H11F3N4O.C6H6BrN.BrH/c22-21(23,24)30-18-9-7-15(8-10-18)12-17-5-1-2-6-19(17)20-26-28-29(27-20)14-16-4-3-11-25-13-16;16-15(17,18)23-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)14-19-21-22-20-14;7-4-6-2-1-3-8-5-6;/h1-11,13H,12,14H2;1-8H,9H2,(H,19,20,21,22);1-3,5H,4H2;1H.
What are the key properties of 3-(bromomethyl)pyridine;5-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-2H-tetrazole;3-[[5-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyridine;hydrobromide?
3-(bromomethyl)pyridine;5-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-2H-tetrazole;3-[[5-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyridine;hydrobromide has a molecular weight of 984.60 g/mol, XLogP of 10.18, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)pyridine;5-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-2H-tetrazole;3-[[5-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyridine;hydrobromide is sourced from PubChem (CID 158625242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).