2-(3-chloro-2-cyanophenoxy)-2,2-difluoroacetic acid

C9H4ClF2NO3 — CID 114322410

IUPAC2-(3-chloro-2-cyanophenoxy)-2,2-difluoroacetic acid
SMILESN#Cc1c(Cl)cccc1OC(F)(F)C(=O)O
InChIInChI=1S/C9H4ClF2NO3/c10-6-2-1-3-7(5(6)4-13)16-9(11,12)8(14)15/h1-3H,(H,14,15)
InChIKeyRBXAECHTVCOVRU-UHFFFAOYSA-N
MW247.58 g/mol
LogP2.27
Rot. Bonds3

About 2-(3-chloro-2-cyanophenoxy)-2,2-difluoroacetic acid

2-(3-chloro-2-cyanophenoxy)-2,2-difluoroacetic acid (PubChem CID 114322410) has the molecular formula C9H4ClF2NO3 and a molecular weight of 247.58 g/mol. Its IUPAC name is 2-(3-chloro-2-cyanophenoxy)-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-(3-chloro-2-cyanophenoxy)-2,2-difluoroacetic acid
PubChem CID114322410
Molecular FormulaC9H4ClF2NO3
Molecular Weight247.58 g/mol
Exact Mass246.98
IUPAC Name2-(3-chloro-2-cyanophenoxy)-2,2-difluoroacetic acid
SMILESN#Cc1c(Cl)cccc1OC(F)(F)C(=O)O
InChIInChI=1S/C9H4ClF2NO3/c10-6-2-1-3-7(5(6)4-13)16-9(11,12)8(14)15/h1-3H,(H,14,15)
InChIKeyRBXAECHTVCOVRU-UHFFFAOYSA-N
XLogP2.27
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.58
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-2-fluorophenoxy)-2,2-difluoroacetic acid
CID 116688443
2-(3-chloro-2-cyanophenoxy)-2-fluoroacetic acid
CID 114322405
2-(2-cyano-3-fluorophenoxy)-2,2-difluoroacetohydrazide
CID 63569285
2-(3-chloro-2-cyanophenoxy)-4-fluorobenzoic acid
CID 107016561
2-(3-chloro-2-cyanophenoxy)-5-fluorobenzoic acid
CID 115298124
2-chloro-6-phenacyloxybenzonitrile
CID 113277419
4-(3-chloro-2-cyanophenoxy)-3-methylbenzoic acid
CID 107672821
2-chloro-6-[2-(4-chlorophenyl)-2-oxoethoxy]benzonitrile
CID 114323687
2-chloro-6-(2-chlorophenoxy)benzonitrile
CID 60701753
2,2-difluoro-2-[2-(trifluoromethyl)phenoxy]acetic acid
CID 43651852
2-chloro-6-[2-(4-fluorophenyl)-2-oxoethoxy]benzonitrile
CID 114323689
2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethoxy]benzonitrile
CID 79035063

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-cyanophenoxy)-2,2-difluoroacetic acid?
The IUPAC name of 2-(3-chloro-2-cyanophenoxy)-2,2-difluoroacetic acid (CID 114322410) is 2-(3-chloro-2-cyanophenoxy)-2,2-difluoroacetic acid.
What is the SMILES notation for 2-(3-chloro-2-cyanophenoxy)-2,2-difluoroacetic acid?
The canonical SMILES for 2-(3-chloro-2-cyanophenoxy)-2,2-difluoroacetic acid is N#Cc1c(Cl)cccc1OC(F)(F)C(=O)O.
What is the InChIKey of 2-(3-chloro-2-cyanophenoxy)-2,2-difluoroacetic acid?
The InChIKey is RBXAECHTVCOVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF2NO3/c10-6-2-1-3-7(5(6)4-13)16-9(11,12)8(14)15/h1-3H,(H,14,15).
What are the key properties of 2-(3-chloro-2-cyanophenoxy)-2,2-difluoroacetic acid?
2-(3-chloro-2-cyanophenoxy)-2,2-difluoroacetic acid has a molecular weight of 247.58 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-cyanophenoxy)-2,2-difluoroacetic acid is sourced from PubChem (CID 114322410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).