5-(chloromethyl)-2,4-difluorobenzoic acid

C8H5ClF2O2 — CID 112693918

IUPAC5-(chloromethyl)-2,4-difluorobenzoic acid
SMILESO=C(O)c1cc(CCl)c(F)cc1F
InChIInChI=1S/C8H5ClF2O2/c9-3-4-1-5(8(12)13)7(11)2-6(4)10/h1-2H,3H2,(H,12,13)
InChIKeyOCSUQDKPPXTEMB-UHFFFAOYSA-N
MW206.57 g/mol
LogP2.40
Rot. Bonds2

About 5-(chloromethyl)-2,4-difluorobenzoic acid

5-(chloromethyl)-2,4-difluorobenzoic acid (PubChem CID 112693918) has the molecular formula C8H5ClF2O2 and a molecular weight of 206.57 g/mol. Its IUPAC name is 5-(chloromethyl)-2,4-difluorobenzoic acid.

Molecular Properties

Compound Name5-(chloromethyl)-2,4-difluorobenzoic acid
PubChem CID112693918
Molecular FormulaC8H5ClF2O2
Molecular Weight206.57 g/mol
Exact Mass205.99
IUPAC Name5-(chloromethyl)-2,4-difluorobenzoic acid
SMILESO=C(O)c1cc(CCl)c(F)cc1F
InChIInChI=1S/C8H5ClF2O2/c9-3-4-1-5(8(12)13)7(11)2-6(4)10/h1-2H,3H2,(H,12,13)
InChIKeyOCSUQDKPPXTEMB-UHFFFAOYSA-N
XLogP2.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.57
LogP ≤ 52.40
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

5-(bromomethyl)-2,4-difluorobenzoic acid
CID 66524399
2,4-difluoro-5-[(methoxyamino)methyl]benzoic acid
CID 117308807
5-fluorobenzene-1,2,4-tricarboxylic acid
CID 139956779
4-(chloromethyl)-3-fluorobenzoic acid
CID 91883061
5-ethyl-2-fluoro-4-methylbenzoic acid
CID 118515389
5-(chloromethyl)-2-fluorobenzoic acid
CID 112692924
5-(2-chloroethylsulfonylamino)-2,4-difluorobenzoic acid
CID 107651242
4-(3-carboxypropyl)-2,5-difluorobenzoic acid
CID 117361861
2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoic acid
CID 171021997
5-(2-carboxyethyl)-2-fluoro-4-methylbenzoic acid
CID 117324857
2,5-difluoro-4-[(1-hydroxycyclopropyl)methyl]benzoic acid
CID 117328274
4-(chloromethyl)-3-fluoro-2-methylbenzoic acid
CID 165441855

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2,4-difluorobenzoic acid?
The IUPAC name of 5-(chloromethyl)-2,4-difluorobenzoic acid (CID 112693918) is 5-(chloromethyl)-2,4-difluorobenzoic acid.
What is the SMILES notation for 5-(chloromethyl)-2,4-difluorobenzoic acid?
The canonical SMILES for 5-(chloromethyl)-2,4-difluorobenzoic acid is O=C(O)c1cc(CCl)c(F)cc1F.
What is the InChIKey of 5-(chloromethyl)-2,4-difluorobenzoic acid?
The InChIKey is OCSUQDKPPXTEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF2O2/c9-3-4-1-5(8(12)13)7(11)2-6(4)10/h1-2H,3H2,(H,12,13).
What are the key properties of 5-(chloromethyl)-2,4-difluorobenzoic acid?
5-(chloromethyl)-2,4-difluorobenzoic acid has a molecular weight of 206.57 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2,4-difluorobenzoic acid is sourced from PubChem (CID 112693918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).