[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol

C14H14BrF2N3O — CID 164869022

IUPAC[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol
SMILESCn1cnnc1C(O)C1(c2cccc(Br)c2)CC(F)(F)C1
InChIInChI=1S/C14H14BrF2N3O/c1-20-8-18-19-12(20)11(21)13(6-14(16,17)7-13)9-3-2-4-10(15)5-9/h2-5,8,11,21H,6-7H2,1H3
InChIKeyJZQZGIPIKLYHPO-UHFFFAOYSA-N
MW358.19 g/mol
LogP2.98
Rot. Bonds3

About [1-(3-bromophenyl)-3,3-difluorocyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol

[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol (PubChem CID 164869022) has the molecular formula C14H14BrF2N3O and a molecular weight of 358.19 g/mol. Its IUPAC name is [1-(3-bromophenyl)-3,3-difluorocyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol.

Molecular Properties

Compound Name[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol
PubChem CID164869022
Molecular FormulaC14H14BrF2N3O
Molecular Weight358.19 g/mol
Exact Mass357.03
IUPAC Name[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol
SMILESCn1cnnc1C(O)C1(c2cccc(Br)c2)CC(F)(F)C1
InChIInChI=1S/C14H14BrF2N3O/c1-20-8-18-19-12(20)11(21)13(6-14(16,17)7-13)9-3-2-4-10(15)5-9/h2-5,8,11,21H,6-7H2,1H3
InChIKeyJZQZGIPIKLYHPO-UHFFFAOYSA-N
XLogP2.98
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(3-bromophenyl)-3,3-difluorocyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol?
The IUPAC name of [1-(3-bromophenyl)-3,3-difluorocyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol (CID 164869022) is [1-(3-bromophenyl)-3,3-difluorocyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol.
What is the SMILES notation for [1-(3-bromophenyl)-3,3-difluorocyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol?
The canonical SMILES for [1-(3-bromophenyl)-3,3-difluorocyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol is Cn1cnnc1C(O)C1(c2cccc(Br)c2)CC(F)(F)C1.
What is the InChIKey of [1-(3-bromophenyl)-3,3-difluorocyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol?
The InChIKey is JZQZGIPIKLYHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF2N3O/c1-20-8-18-19-12(20)11(21)13(6-14(16,17)7-13)9-3-2-4-10(15)5-9/h2-5,8,11,21H,6-7H2,1H3.
What are the key properties of [1-(3-bromophenyl)-3,3-difluorocyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol?
[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol has a molecular weight of 358.19 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromophenyl)-3,3-difluorocyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol is sourced from PubChem (CID 164869022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).