2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetic acid

C9H6F5NO3 — CID 172569464

IUPAC2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetic acid
SMILESNC(C(=O)O)c1ccc(F)c(OC(F)(F)F)c1F
InChIInChI=1S/C9H6F5NO3/c10-4-2-1-3(6(15)8(16)17)5(11)7(4)18-9(12,13)14/h1-2,6H,15H2,(H,16,17)
InChIKeyIFHYKGYDTIHESU-UHFFFAOYSA-N
MW271.14 g/mol
LogP1.95
Rot. Bonds3

About 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetic acid

2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetic acid (PubChem CID 172569464) has the molecular formula C9H6F5NO3 and a molecular weight of 271.14 g/mol. Its IUPAC name is 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetic acid
PubChem CID172569464
Molecular FormulaC9H6F5NO3
Molecular Weight271.14 g/mol
Exact Mass271.03
IUPAC Name2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetic acid
SMILESNC(C(=O)O)c1ccc(F)c(OC(F)(F)F)c1F
InChIInChI=1S/C9H6F5NO3/c10-4-2-1-3(6(15)8(16)17)5(11)7(4)18-9(12,13)14/h1-2,6H,15H2,(H,16,17)
InChIKeyIFHYKGYDTIHESU-UHFFFAOYSA-N
XLogP1.95
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetic acid?
The IUPAC name of 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetic acid (CID 172569464) is 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetic acid?
The canonical SMILES for 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetic acid is NC(C(=O)O)c1ccc(F)c(OC(F)(F)F)c1F.
What is the InChIKey of 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetic acid?
The InChIKey is IFHYKGYDTIHESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F5NO3/c10-4-2-1-3(6(15)8(16)17)5(11)7(4)18-9(12,13)14/h1-2,6H,15H2,(H,16,17).
What are the key properties of 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetic acid?
2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetic acid has a molecular weight of 271.14 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetic acid is sourced from PubChem (CID 172569464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).