2-[1-[3-methyl-4-(trifluoromethyl)phenyl]ethylamino]acetic acid

C12H14F3NO2 — CID 155159630

IUPAC2-[1-[3-methyl-4-(trifluoromethyl)phenyl]ethylamino]acetic acid
SMILESCc1cc(C(C)NCC(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C12H14F3NO2/c1-7-5-9(8(2)16-6-11(17)18)3-4-10(7)12(13,14)15/h3-5,8,16H,6H2,1-2H3,(H,17,18)
InChIKeyYRWBQLDBCOLCQZ-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.75
Rot. Bonds4

About 2-[1-[3-methyl-4-(trifluoromethyl)phenyl]ethylamino]acetic acid

2-[1-[3-methyl-4-(trifluoromethyl)phenyl]ethylamino]acetic acid (PubChem CID 155159630) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 2-[1-[3-methyl-4-(trifluoromethyl)phenyl]ethylamino]acetic acid.

Molecular Properties

Compound Name2-[1-[3-methyl-4-(trifluoromethyl)phenyl]ethylamino]acetic acid
PubChem CID155159630
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name2-[1-[3-methyl-4-(trifluoromethyl)phenyl]ethylamino]acetic acid
SMILESCc1cc(C(C)NCC(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C12H14F3NO2/c1-7-5-9(8(2)16-6-11(17)18)3-4-10(7)12(13,14)15/h3-5,8,16H,6H2,1-2H3,(H,17,18)
InChIKeyYRWBQLDBCOLCQZ-UHFFFAOYSA-N
XLogP2.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-methyl-4-(trifluoromethyl)phenyl]ethylamino]acetic acid?
The IUPAC name of 2-[1-[3-methyl-4-(trifluoromethyl)phenyl]ethylamino]acetic acid (CID 155159630) is 2-[1-[3-methyl-4-(trifluoromethyl)phenyl]ethylamino]acetic acid.
What is the SMILES notation for 2-[1-[3-methyl-4-(trifluoromethyl)phenyl]ethylamino]acetic acid?
The canonical SMILES for 2-[1-[3-methyl-4-(trifluoromethyl)phenyl]ethylamino]acetic acid is Cc1cc(C(C)NCC(=O)O)ccc1C(F)(F)F.
What is the InChIKey of 2-[1-[3-methyl-4-(trifluoromethyl)phenyl]ethylamino]acetic acid?
The InChIKey is YRWBQLDBCOLCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-7-5-9(8(2)16-6-11(17)18)3-4-10(7)12(13,14)15/h3-5,8,16H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-[3-methyl-4-(trifluoromethyl)phenyl]ethylamino]acetic acid?
2-[1-[3-methyl-4-(trifluoromethyl)phenyl]ethylamino]acetic acid has a molecular weight of 261.24 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-methyl-4-(trifluoromethyl)phenyl]ethylamino]acetic acid is sourced from PubChem (CID 155159630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).