2-[4-amino-2-chloro-3-(trifluoromethyl)phenyl]acetic acid

C9H7ClF3NO2 — CID 91755173

IUPAC2-[4-amino-2-chloro-3-(trifluoromethyl)phenyl]acetic acid
SMILESNc1ccc(CC(=O)O)c(Cl)c1C(F)(F)F
InChIInChI=1S/C9H7ClF3NO2/c10-8-4(3-6(15)16)1-2-5(14)7(8)9(11,12)13/h1-2H,3,14H2,(H,15,16)
InChIKeyWKAVWBBRUVYVIN-UHFFFAOYSA-N
MW253.61 g/mol
LogP2.57
Rot. Bonds2

About 2-[4-amino-2-chloro-3-(trifluoromethyl)phenyl]acetic acid

2-[4-amino-2-chloro-3-(trifluoromethyl)phenyl]acetic acid (PubChem CID 91755173) has the molecular formula C9H7ClF3NO2 and a molecular weight of 253.61 g/mol. Its IUPAC name is 2-[4-amino-2-chloro-3-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-amino-2-chloro-3-(trifluoromethyl)phenyl]acetic acid
PubChem CID91755173
Molecular FormulaC9H7ClF3NO2
Molecular Weight253.61 g/mol
Exact Mass253.01
IUPAC Name2-[4-amino-2-chloro-3-(trifluoromethyl)phenyl]acetic acid
SMILESNc1ccc(CC(=O)O)c(Cl)c1C(F)(F)F
InChIInChI=1S/C9H7ClF3NO2/c10-8-4(3-6(15)16)1-2-5(14)7(8)9(11,12)13/h1-2H,3,14H2,(H,15,16)
InChIKeyWKAVWBBRUVYVIN-UHFFFAOYSA-N
XLogP2.57
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.61
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-2-chloro-3-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[4-amino-2-chloro-3-(trifluoromethyl)phenyl]acetic acid (CID 91755173) is 2-[4-amino-2-chloro-3-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-amino-2-chloro-3-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-amino-2-chloro-3-(trifluoromethyl)phenyl]acetic acid is Nc1ccc(CC(=O)O)c(Cl)c1C(F)(F)F.
What is the InChIKey of 2-[4-amino-2-chloro-3-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is WKAVWBBRUVYVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO2/c10-8-4(3-6(15)16)1-2-5(14)7(8)9(11,12)13/h1-2H,3,14H2,(H,15,16).
What are the key properties of 2-[4-amino-2-chloro-3-(trifluoromethyl)phenyl]acetic acid?
2-[4-amino-2-chloro-3-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 253.61 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-2-chloro-3-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 91755173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).