2-[4-cyano-2-(trifluoromethyl)phenoxy]-2,2-difluoroacetic acid

C10H4F5NO3 — CID 115467547

IUPAC2-[4-cyano-2-(trifluoromethyl)phenoxy]-2,2-difluoroacetic acid
SMILESN#Cc1ccc(OC(F)(F)C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C10H4F5NO3/c11-9(12,13)6-3-5(4-16)1-2-7(6)19-10(14,15)8(17)18/h1-3H,(H,17,18)
InChIKeyHKVNJNFUUHBHGW-UHFFFAOYSA-N
MW281.14 g/mol
LogP2.63
Rot. Bonds3

About 2-[4-cyano-2-(trifluoromethyl)phenoxy]-2,2-difluoroacetic acid

2-[4-cyano-2-(trifluoromethyl)phenoxy]-2,2-difluoroacetic acid (PubChem CID 115467547) has the molecular formula C10H4F5NO3 and a molecular weight of 281.14 g/mol. Its IUPAC name is 2-[4-cyano-2-(trifluoromethyl)phenoxy]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[4-cyano-2-(trifluoromethyl)phenoxy]-2,2-difluoroacetic acid
PubChem CID115467547
Molecular FormulaC10H4F5NO3
Molecular Weight281.14 g/mol
Exact Mass281.01
IUPAC Name2-[4-cyano-2-(trifluoromethyl)phenoxy]-2,2-difluoroacetic acid
SMILESN#Cc1ccc(OC(F)(F)C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C10H4F5NO3/c11-9(12,13)6-3-5(4-16)1-2-7(6)19-10(14,15)8(17)18/h1-3H,(H,17,18)
InChIKeyHKVNJNFUUHBHGW-UHFFFAOYSA-N
XLogP2.63
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.14
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-cyano-2-methoxyphenyl)-2,2-difluoroacetic acid
CID 106951147
4-(3-oxobutoxy)-3-(trifluoromethyl)benzonitrile
CID 115468237
4-(4-cyanophenoxy)-3-(trifluoromethyl)benzonitrile
CID 115467720
4-(difluoromethoxy)-3-(trifluoromethyl)benzonitrile
CID 115467817
4-(5-oxohexoxy)-3-(trifluoromethyl)benzonitrile
CID 115468246
2-[4-cyano-2-(trifluoromethyl)phenoxy]-N,N-dimethylpropanamide
CID 115467877
4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)benzonitrile
CID 114472632
4-(2-bromoethoxy)-3-(trifluoromethyl)benzonitrile
CID 115467673
2-[4-cyano-2-(trifluoromethyl)phenoxy]-N-cyclopropylacetamide
CID 115467773
4-[(4-hydroxyphenyl)methoxy]-3-(trifluoromethyl)benzonitrile
CID 115467793
4-(3-bromopropoxy)-3-(trifluoromethyl)benzonitrile
CID 115467663
4-[4-(hydroxymethyl)phenoxy]-3-(trifluoromethyl)benzonitrile
CID 115468217

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-2-(trifluoromethyl)phenoxy]-2,2-difluoroacetic acid?
The IUPAC name of 2-[4-cyano-2-(trifluoromethyl)phenoxy]-2,2-difluoroacetic acid (CID 115467547) is 2-[4-cyano-2-(trifluoromethyl)phenoxy]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[4-cyano-2-(trifluoromethyl)phenoxy]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[4-cyano-2-(trifluoromethyl)phenoxy]-2,2-difluoroacetic acid is N#Cc1ccc(OC(F)(F)C(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-cyano-2-(trifluoromethyl)phenoxy]-2,2-difluoroacetic acid?
The InChIKey is HKVNJNFUUHBHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F5NO3/c11-9(12,13)6-3-5(4-16)1-2-7(6)19-10(14,15)8(17)18/h1-3H,(H,17,18).
What are the key properties of 2-[4-cyano-2-(trifluoromethyl)phenoxy]-2,2-difluoroacetic acid?
2-[4-cyano-2-(trifluoromethyl)phenoxy]-2,2-difluoroacetic acid has a molecular weight of 281.14 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-2-(trifluoromethyl)phenoxy]-2,2-difluoroacetic acid is sourced from PubChem (CID 115467547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).