5-(chloromethyl)-3-cyano-2-fluorobenzoic acid

C9H5ClFNO2 — CID 131143725

IUPAC5-(chloromethyl)-3-cyano-2-fluorobenzoic acid
SMILESN#Cc1cc(CCl)cc(C(=O)O)c1F
InChIInChI=1S/C9H5ClFNO2/c10-3-5-1-6(4-12)8(11)7(2-5)9(13)14/h1-2H,3H2,(H,13,14)
InChIKeyOXMQEMPYYFEYHX-UHFFFAOYSA-N
MW213.59 g/mol
LogP2.13
Rot. Bonds2

About 5-(chloromethyl)-3-cyano-2-fluorobenzoic acid

5-(chloromethyl)-3-cyano-2-fluorobenzoic acid (PubChem CID 131143725) has the molecular formula C9H5ClFNO2 and a molecular weight of 213.59 g/mol. Its IUPAC name is 5-(chloromethyl)-3-cyano-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-(chloromethyl)-3-cyano-2-fluorobenzoic acid
PubChem CID131143725
Molecular FormulaC9H5ClFNO2
Molecular Weight213.59 g/mol
Exact Mass213.00
IUPAC Name5-(chloromethyl)-3-cyano-2-fluorobenzoic acid
SMILESN#Cc1cc(CCl)cc(C(=O)O)c1F
InChIInChI=1S/C9H5ClFNO2/c10-3-5-1-6(4-12)8(11)7(2-5)9(13)14/h1-2H,3H2,(H,13,14)
InChIKeyOXMQEMPYYFEYHX-UHFFFAOYSA-N
XLogP2.13
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.59
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-2-cyano-6-hydroxybenzoic acid
CID 131137962
3-bromo-5-(chloromethyl)-2-cyanobenzoic acid
CID 130849264
5-(chloromethyl)-2-cyano-3-(difluoromethyl)benzoic acid
CID 131378793
3-(2-chloroacetyl)-2-fluoro-5-methylbenzonitrile
CID 171011078
methyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate
CID 131413123
ethyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate
CID 134655597
2-(chloromethyl)-6-cyano-4-fluorobenzoic acid
CID 131051901
5-(chloromethyl)-2-fluorobenzoic acid
CID 112692924
ethyl 5-(chloromethyl)-3-cyano-2-methylbenzoate
CID 131612895
2-(chloromethyl)-5-cyano-4-(difluoromethyl)benzoic acid
CID 131378683
ethyl 5-(chloromethyl)-3-cyano-2-(difluoromethyl)benzoate
CID 134651196
3-cyano-4,5-difluorobenzoic acid
CID 105440371

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-cyano-2-fluorobenzoic acid?
The IUPAC name of 5-(chloromethyl)-3-cyano-2-fluorobenzoic acid (CID 131143725) is 5-(chloromethyl)-3-cyano-2-fluorobenzoic acid.
What is the SMILES notation for 5-(chloromethyl)-3-cyano-2-fluorobenzoic acid?
The canonical SMILES for 5-(chloromethyl)-3-cyano-2-fluorobenzoic acid is N#Cc1cc(CCl)cc(C(=O)O)c1F.
What is the InChIKey of 5-(chloromethyl)-3-cyano-2-fluorobenzoic acid?
The InChIKey is OXMQEMPYYFEYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFNO2/c10-3-5-1-6(4-12)8(11)7(2-5)9(13)14/h1-2H,3H2,(H,13,14).
What are the key properties of 5-(chloromethyl)-3-cyano-2-fluorobenzoic acid?
5-(chloromethyl)-3-cyano-2-fluorobenzoic acid has a molecular weight of 213.59 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-cyano-2-fluorobenzoic acid is sourced from PubChem (CID 131143725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).