3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]methyl]-4-methyl-1,2,4-triazole

C14H14BrF2N3 — CID 139350209

IUPAC3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]methyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1CC1(c2cccc(Br)c2)CC(F)(F)C1
InChIInChI=1S/C14H14BrF2N3/c1-20-9-18-19-12(20)6-13(7-14(16,17)8-13)10-3-2-4-11(15)5-10/h2-5,9H,6-8H2,1H3
InChIKeyJHBJQBRFYLNELT-UHFFFAOYSA-N
MW342.19 g/mol
LogP3.49
Rot. Bonds3

About 3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]methyl]-4-methyl-1,2,4-triazole

3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]methyl]-4-methyl-1,2,4-triazole (PubChem CID 139350209) has the molecular formula C14H14BrF2N3 and a molecular weight of 342.19 g/mol. Its IUPAC name is 3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]methyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]methyl]-4-methyl-1,2,4-triazole
PubChem CID139350209
Molecular FormulaC14H14BrF2N3
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Name3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]methyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1CC1(c2cccc(Br)c2)CC(F)(F)C1
InChIInChI=1S/C14H14BrF2N3/c1-20-9-18-19-12(20)6-13(7-14(16,17)8-13)10-3-2-4-11(15)5-10/h2-5,9H,6-8H2,1H3
InChIKeyJHBJQBRFYLNELT-UHFFFAOYSA-N
XLogP3.49
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]methyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]methyl]-4-methyl-1,2,4-triazole (CID 139350209) is 3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]methyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]methyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]methyl]-4-methyl-1,2,4-triazole is Cn1cnnc1CC1(c2cccc(Br)c2)CC(F)(F)C1.
What is the InChIKey of 3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]methyl]-4-methyl-1,2,4-triazole?
The InChIKey is JHBJQBRFYLNELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF2N3/c1-20-9-18-19-12(20)6-13(7-14(16,17)8-13)10-3-2-4-11(15)5-10/h2-5,9H,6-8H2,1H3.
What are the key properties of 3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]methyl]-4-methyl-1,2,4-triazole?
3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]methyl]-4-methyl-1,2,4-triazole has a molecular weight of 342.19 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]methyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 139350209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).