2-(3,4-dichlorophenyl)-2-(2,2,2-trifluoroethylamino)acetic acid

C10H8Cl2F3NO2 — CID 54892658

IUPAC2-(3,4-dichlorophenyl)-2-(2,2,2-trifluoroethylamino)acetic acid
SMILESO=C(O)C(NCC(F)(F)F)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H8Cl2F3NO2/c11-6-2-1-5(3-7(6)12)8(9(17)18)16-4-10(13,14)15/h1-3,8,16H,4H2,(H,17,18)
InChIKeyLLVWSMJTTSKSIE-UHFFFAOYSA-N
MW302.08 g/mol
LogP3.27
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-2-(2,2,2-trifluoroethylamino)acetic acid

2-(3,4-dichlorophenyl)-2-(2,2,2-trifluoroethylamino)acetic acid (PubChem CID 54892658) has the molecular formula C10H8Cl2F3NO2 and a molecular weight of 302.08 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-2-(2,2,2-trifluoroethylamino)acetic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-2-(2,2,2-trifluoroethylamino)acetic acid
PubChem CID54892658
Molecular FormulaC10H8Cl2F3NO2
Molecular Weight302.08 g/mol
Exact Mass300.99
IUPAC Name2-(3,4-dichlorophenyl)-2-(2,2,2-trifluoroethylamino)acetic acid
SMILESO=C(O)C(NCC(F)(F)F)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H8Cl2F3NO2/c11-6-2-1-5(3-7(6)12)8(9(17)18)16-4-10(13,14)15/h1-3,8,16H,4H2,(H,17,18)
InChIKeyLLVWSMJTTSKSIE-UHFFFAOYSA-N
XLogP3.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.08
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-2-(2,2,2-trifluoroethylamino)acetic acid?
The IUPAC name of 2-(3,4-dichlorophenyl)-2-(2,2,2-trifluoroethylamino)acetic acid (CID 54892658) is 2-(3,4-dichlorophenyl)-2-(2,2,2-trifluoroethylamino)acetic acid.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-2-(2,2,2-trifluoroethylamino)acetic acid?
The canonical SMILES for 2-(3,4-dichlorophenyl)-2-(2,2,2-trifluoroethylamino)acetic acid is O=C(O)C(NCC(F)(F)F)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-2-(2,2,2-trifluoroethylamino)acetic acid?
The InChIKey is LLVWSMJTTSKSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2F3NO2/c11-6-2-1-5(3-7(6)12)8(9(17)18)16-4-10(13,14)15/h1-3,8,16H,4H2,(H,17,18).
What are the key properties of 2-(3,4-dichlorophenyl)-2-(2,2,2-trifluoroethylamino)acetic acid?
2-(3,4-dichlorophenyl)-2-(2,2,2-trifluoroethylamino)acetic acid has a molecular weight of 302.08 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-2-(2,2,2-trifluoroethylamino)acetic acid is sourced from PubChem (CID 54892658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).