5-(chloromethyl)-2-fluorobenzoic acid

C8H6ClFO2 — CID 112692924

IUPAC5-(chloromethyl)-2-fluorobenzoic acid
SMILESO=C(O)c1cc(CCl)ccc1F
InChIInChI=1S/C8H6ClFO2/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3H,4H2,(H,11,12)
InChIKeyFSHXFZGWBPZLIO-UHFFFAOYSA-N
MW188.58 g/mol
LogP2.26
Rot. Bonds2

About 5-(chloromethyl)-2-fluorobenzoic acid

5-(chloromethyl)-2-fluorobenzoic acid (PubChem CID 112692924) has the molecular formula C8H6ClFO2 and a molecular weight of 188.58 g/mol. Its IUPAC name is 5-(chloromethyl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-(chloromethyl)-2-fluorobenzoic acid
PubChem CID112692924
Molecular FormulaC8H6ClFO2
Molecular Weight188.58 g/mol
Exact Mass188.00
IUPAC Name5-(chloromethyl)-2-fluorobenzoic acid
SMILESO=C(O)c1cc(CCl)ccc1F
InChIInChI=1S/C8H6ClFO2/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3H,4H2,(H,11,12)
InChIKeyFSHXFZGWBPZLIO-UHFFFAOYSA-N
XLogP2.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.58
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-5-(2-hydroxyethyl)benzoic acid
CID 2774487
5-(2,2-dimethylpropyl)-2-fluorobenzoic acid
CID 115026901
5-[2-(2-carboxyphenyl)-2-oxoethyl]-2-fluorobenzoic acid
CID 153291500
5-[2-(dimethylamino)ethyl]-2-fluorobenzoic acid
CID 105464870
5-(chloromethyl)-2-ethenylbenzoic acid
CID 154366657
2-fluoro-5-[(propan-2-ylamino)methyl]benzoic acid
CID 117222086
5-[(2,5-difluorophenyl)sulfanylmethyl]-2-fluorobenzoic acid
CID 107881371
2-fluoro-5-[(4-oxo-1-pyridinyl)methyl]benzoic acid
CID 107880974
5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-2-fluorobenzoic acid
CID 114012248
5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluorobenzoic acid
CID 107880673
5-(chloromethyl)-2,4-difluorobenzoic acid
CID 112693918
2,4-difluorobenzoic acid;2,5-difluorobenzoic acid
CID 161054103

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-fluorobenzoic acid?
The IUPAC name of 5-(chloromethyl)-2-fluorobenzoic acid (CID 112692924) is 5-(chloromethyl)-2-fluorobenzoic acid.
What is the SMILES notation for 5-(chloromethyl)-2-fluorobenzoic acid?
The canonical SMILES for 5-(chloromethyl)-2-fluorobenzoic acid is O=C(O)c1cc(CCl)ccc1F.
What is the InChIKey of 5-(chloromethyl)-2-fluorobenzoic acid?
The InChIKey is FSHXFZGWBPZLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFO2/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3H,4H2,(H,11,12).
What are the key properties of 5-(chloromethyl)-2-fluorobenzoic acid?
5-(chloromethyl)-2-fluorobenzoic acid has a molecular weight of 188.58 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-fluorobenzoic acid is sourced from PubChem (CID 112692924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).