2-[2-(chloromethyl)-4-cyano-5-(difluoromethoxy)phenyl]acetic acid

C11H8ClF2NO3 — CID 134619935

IUPAC2-[2-(chloromethyl)-4-cyano-5-(difluoromethoxy)phenyl]acetic acid
SMILESN#Cc1cc(CCl)c(CC(=O)O)cc1OC(F)F
InChIInChI=1S/C11H8ClF2NO3/c12-4-7-1-8(5-15)9(18-11(13)14)2-6(7)3-10(16)17/h1-2,11H,3-4H2,(H,16,17)
InChIKeyZLRMDQHHAUCPTO-UHFFFAOYSA-N
MW275.64 g/mol
LogP2.53
Rot. Bonds5

About 2-[2-(chloromethyl)-4-cyano-5-(difluoromethoxy)phenyl]acetic acid

2-[2-(chloromethyl)-4-cyano-5-(difluoromethoxy)phenyl]acetic acid (PubChem CID 134619935) has the molecular formula C11H8ClF2NO3 and a molecular weight of 275.64 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-4-cyano-5-(difluoromethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(chloromethyl)-4-cyano-5-(difluoromethoxy)phenyl]acetic acid
PubChem CID134619935
Molecular FormulaC11H8ClF2NO3
Molecular Weight275.64 g/mol
Exact Mass275.02
IUPAC Name2-[2-(chloromethyl)-4-cyano-5-(difluoromethoxy)phenyl]acetic acid
SMILESN#Cc1cc(CCl)c(CC(=O)O)cc1OC(F)F
InChIInChI=1S/C11H8ClF2NO3/c12-4-7-1-8(5-15)9(18-11(13)14)2-6(7)3-10(16)17/h1-2,11H,3-4H2,(H,16,17)
InChIKeyZLRMDQHHAUCPTO-UHFFFAOYSA-N
XLogP2.53
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.64
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-4-cyano-5-(difluoromethoxy)benzoic acid
CID 134619934
2-[2-(chloromethyl)-5-(difluoromethoxy)-4-methylphenyl]acetic acid
CID 171022072
2-[4-cyano-2-(difluoromethoxy)-5-methoxyphenyl]acetic acid
CID 118827849
methyl 2-[5-cyano-4-(difluoromethoxy)-2-ethylphenyl]acetate
CID 134613385
2-[3-(chloromethyl)-5-cyano-4-(difluoromethoxy)phenyl]acetic acid
CID 134626534
5-acetyl-2-(difluoromethoxy)-4-ethylbenzonitrile
CID 171030848
2-[2-amino-3-cyano-6-(difluoromethoxy)phenyl]acetic acid
CID 171022267
3-(chloromethyl)-5-cyano-4-(difluoromethoxy)benzoic acid
CID 134626533
2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzoic acid
CID 134619945
methyl 5-(chloromethyl)-4-cyano-2-(difluoromethoxy)benzoate
CID 134646289
2-[3-cyano-6-(difluoromethoxy)-2-ethylphenyl]acetic acid
CID 135742929
2-[2-cyano-3-(difluoromethoxy)-5-fluorophenyl]acetic acid
CID 119017382

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-4-cyano-5-(difluoromethoxy)phenyl]acetic acid?
The IUPAC name of 2-[2-(chloromethyl)-4-cyano-5-(difluoromethoxy)phenyl]acetic acid (CID 134619935) is 2-[2-(chloromethyl)-4-cyano-5-(difluoromethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(chloromethyl)-4-cyano-5-(difluoromethoxy)phenyl]acetic acid?
The canonical SMILES for 2-[2-(chloromethyl)-4-cyano-5-(difluoromethoxy)phenyl]acetic acid is N#Cc1cc(CCl)c(CC(=O)O)cc1OC(F)F.
What is the InChIKey of 2-[2-(chloromethyl)-4-cyano-5-(difluoromethoxy)phenyl]acetic acid?
The InChIKey is ZLRMDQHHAUCPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF2NO3/c12-4-7-1-8(5-15)9(18-11(13)14)2-6(7)3-10(16)17/h1-2,11H,3-4H2,(H,16,17).
What are the key properties of 2-[2-(chloromethyl)-4-cyano-5-(difluoromethoxy)phenyl]acetic acid?
2-[2-(chloromethyl)-4-cyano-5-(difluoromethoxy)phenyl]acetic acid has a molecular weight of 275.64 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-4-cyano-5-(difluoromethoxy)phenyl]acetic acid is sourced from PubChem (CID 134619935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).