2-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]acetic acid

C12H11FN2O2 — CID 171617123

IUPAC2-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Cn2ccnc2)c(F)c1
InChIInChI=1S/C12H11FN2O2/c13-11-5-9(6-12(16)17)1-2-10(11)7-15-4-3-14-8-15/h1-5,8H,6-7H2,(H,16,17)
InChIKeyBIVYWNDPKVAZIR-UHFFFAOYSA-N
MW234.23 g/mol
LogP1.70
Rot. Bonds4

About 2-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]acetic acid

2-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]acetic acid (PubChem CID 171617123) has the molecular formula C12H11FN2O2 and a molecular weight of 234.23 g/mol. Its IUPAC name is 2-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]acetic acid
PubChem CID171617123
Molecular FormulaC12H11FN2O2
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Name2-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Cn2ccnc2)c(F)c1
InChIInChI=1S/C12H11FN2O2/c13-11-5-9(6-12(16)17)1-2-10(11)7-15-4-3-14-8-15/h1-5,8H,6-7H2,(H,16,17)
InChIKeyBIVYWNDPKVAZIR-UHFFFAOYSA-N
XLogP1.70
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-3-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 94233082
2-[2-chloro-4-(imidazol-1-ylmethyl)phenyl]acetic acid
CID 171617121
3-fluoro-4-(imidazol-1-ylmethyl)benzenecarboximidamide
CID 24691944
N-[[4-fluoro-3-(imidazol-1-ylmethyl)phenyl]methyl]ethanamine
CID 107456470
2-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]acetic acid
CID 91883083
2-[4-(imidazol-1-ylmethyl)phenoxy]acetic acid
CID 12870444
[4-(imidazol-1-ylmethyl)phenyl]methyl hydrogen carbonate
CID 137392132
1-[(2-fluorophenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]urea
CID 38273983
2-(4-imidazol-1-ylphenyl)acetic acid;hydrochloride
CID 122163959
4-(imidazol-1-ylmethyl)benzoate
CID 42555847
2,4-difluoro-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
CID 35858985
2-[[3-(imidazol-1-ylmethyl)phenyl]sulfamoyl]acetic acid
CID 43698229

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]acetic acid?
The IUPAC name of 2-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]acetic acid (CID 171617123) is 2-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]acetic acid is O=C(O)Cc1ccc(Cn2ccnc2)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]acetic acid?
The InChIKey is BIVYWNDPKVAZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2/c13-11-5-9(6-12(16)17)1-2-10(11)7-15-4-3-14-8-15/h1-5,8H,6-7H2,(H,16,17).
What are the key properties of 2-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]acetic acid?
2-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]acetic acid has a molecular weight of 234.23 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]acetic acid is sourced from PubChem (CID 171617123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).