3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-(hydroxymethyl)phenyl]propanoic acid

C18H18FN3O3 — CID 118170820

IUPAC3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-(hydroxymethyl)phenyl]propanoic acid
SMILESCc1c(C(CC(=O)O)c2ccc(F)c(CO)c2)ccc2c1nnn2C
InChIInChI=1S/C18H18FN3O3/c1-10-13(4-6-16-18(10)20-21-22(16)2)14(8-17(24)25)11-3-5-15(19)12(7-11)9-23/h3-7,14,23H,8-9H2,1-2H3,(H,24,25)
InChIKeyJVMIQWWSHGTAFT-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.51
Rot. Bonds5

About 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-(hydroxymethyl)phenyl]propanoic acid

3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-(hydroxymethyl)phenyl]propanoic acid (PubChem CID 118170820) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-(hydroxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-(hydroxymethyl)phenyl]propanoic acid
PubChem CID118170820
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Name3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-(hydroxymethyl)phenyl]propanoic acid
SMILESCc1c(C(CC(=O)O)c2ccc(F)c(CO)c2)ccc2c1nnn2C
InChIInChI=1S/C18H18FN3O3/c1-10-13(4-6-16-18(10)20-21-22(16)2)14(8-17(24)25)11-3-5-15(19)12(7-11)9-23/h3-7,14,23H,8-9H2,1-2H3,(H,24,25)
InChIKeyJVMIQWWSHGTAFT-UHFFFAOYSA-N
XLogP2.51
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-(hydroxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-(hydroxymethyl)phenyl]propanoic acid (CID 118170820) is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-(hydroxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-(hydroxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-(hydroxymethyl)phenyl]propanoic acid is Cc1c(C(CC(=O)O)c2ccc(F)c(CO)c2)ccc2c1nnn2C.
What is the InChIKey of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-(hydroxymethyl)phenyl]propanoic acid?
The InChIKey is JVMIQWWSHGTAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3/c1-10-13(4-6-16-18(10)20-21-22(16)2)14(8-17(24)25)11-3-5-15(19)12(7-11)9-23/h3-7,14,23H,8-9H2,1-2H3,(H,24,25).
What are the key properties of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-(hydroxymethyl)phenyl]propanoic acid?
3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-(hydroxymethyl)phenyl]propanoic acid has a molecular weight of 343.36 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-(hydroxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 118170820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).