2-(3-bromophenyl)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-ol

C12H13BrFN3O — CID 175476301

IUPAC2-(3-bromophenyl)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-ol
SMILESCn1cnnc1C(O)C(C)(F)c1cccc(Br)c1
InChIInChI=1S/C12H13BrFN3O/c1-12(14,8-4-3-5-9(13)6-8)10(18)11-16-15-7-17(11)2/h3-7,10,18H,1-2H3
InChIKeySXCWGLVKEGLNEE-UHFFFAOYSA-N
MW314.16 g/mol
LogP2.50
Rot. Bonds3

About 2-(3-bromophenyl)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-ol

2-(3-bromophenyl)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-ol (PubChem CID 175476301) has the molecular formula C12H13BrFN3O and a molecular weight of 314.16 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-ol.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-ol
PubChem CID175476301
Molecular FormulaC12H13BrFN3O
Molecular Weight314.16 g/mol
Exact Mass313.02
IUPAC Name2-(3-bromophenyl)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-ol
SMILESCn1cnnc1C(O)C(C)(F)c1cccc(Br)c1
InChIInChI=1S/C12H13BrFN3O/c1-12(14,8-4-3-5-9(13)6-8)10(18)11-16-15-7-17(11)2/h3-7,10,18H,1-2H3
InChIKeySXCWGLVKEGLNEE-UHFFFAOYSA-N
XLogP2.50
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.16
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-ol?
The IUPAC name of 2-(3-bromophenyl)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-ol (CID 175476301) is 2-(3-bromophenyl)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-ol.
What is the SMILES notation for 2-(3-bromophenyl)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-ol?
The canonical SMILES for 2-(3-bromophenyl)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-ol is Cn1cnnc1C(O)C(C)(F)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-ol?
The InChIKey is SXCWGLVKEGLNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O/c1-12(14,8-4-3-5-9(13)6-8)10(18)11-16-15-7-17(11)2/h3-7,10,18H,1-2H3.
What are the key properties of 2-(3-bromophenyl)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-ol?
2-(3-bromophenyl)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-ol has a molecular weight of 314.16 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-ol is sourced from PubChem (CID 175476301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).