2-[1-[4-(dimethylamino)phenyl]ethyl-(2,2,2-trifluoroethyl)amino]acetic acid

C14H19F3N2O2 — CID 79263704

IUPAC2-[1-[4-(dimethylamino)phenyl]ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(c1ccc(N(C)C)cc1)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C14H19F3N2O2/c1-10(11-4-6-12(7-5-11)18(2)3)19(8-13(20)21)9-14(15,16)17/h4-7,10H,8-9H2,1-3H3,(H,20,21)
InChIKeyAJPZWMOFXQTIMT-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.76
Rot. Bonds6

About 2-[1-[4-(dimethylamino)phenyl]ethyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[1-[4-(dimethylamino)phenyl]ethyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79263704) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 2-[1-[4-(dimethylamino)phenyl]ethyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(dimethylamino)phenyl]ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79263704
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Name2-[1-[4-(dimethylamino)phenyl]ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(c1ccc(N(C)C)cc1)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C14H19F3N2O2/c1-10(11-4-6-12(7-5-11)18(2)3)19(8-13(20)21)9-14(15,16)17/h4-7,10H,8-9H2,1-3H3,(H,20,21)
InChIKeyAJPZWMOFXQTIMT-UHFFFAOYSA-N
XLogP2.76
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-Methylphenyl)amino]acetic acid
CID 242236
Butilfenin
CID 47894
2,2'-[(3-Methylphenyl)imino]diacetic acid
CID 765166
(4-Trifluoromethyl-phenylamino)-acetic acid ethyl ester
CID 302677
Glycine, N-ethyl-N-(3-methylphenyl)-, 2,2,2-trifluoroethyl ester
CID 174709
Aminobenzyl-EDTA
CID 134715
2-[N-(2-aminopropanoyl)-4-methylanilino]acetic acid
CID 15615011
2-[Carboxymethyl-[[4-(dimethylamino)phenyl]methyl]amino]-2-oxoacetic acid
CID 44188278
2-[Carboxymethyl-[[3-(dimethylamino)phenyl]methyl]amino]-2-oxoacetic acid
CID 45271607
2-[Carboxymethyl-[3-[4-(dimethylamino)phenyl]propyl]amino]-2-oxoacetic acid
CID 45272507
2-[Carboxymethyl-[2-[4-(dimethylamino)phenyl]ethyl]amino]-2-oxoacetic acid
CID 45273378
2-{[3-(Trifluoromethyl)phenyl]amino}acetic acid
CID 247830

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(dimethylamino)phenyl]ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[1-[4-(dimethylamino)phenyl]ethyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79263704) is 2-[1-[4-(dimethylamino)phenyl]ethyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[1-[4-(dimethylamino)phenyl]ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[1-[4-(dimethylamino)phenyl]ethyl-(2,2,2-trifluoroethyl)amino]acetic acid is CC(c1ccc(N(C)C)cc1)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[1-[4-(dimethylamino)phenyl]ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is AJPZWMOFXQTIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2/c1-10(11-4-6-12(7-5-11)18(2)3)19(8-13(20)21)9-14(15,16)17/h4-7,10H,8-9H2,1-3H3,(H,20,21).
What are the key properties of 2-[1-[4-(dimethylamino)phenyl]ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[1-[4-(dimethylamino)phenyl]ethyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 304.31 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(dimethylamino)phenyl]ethyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79263704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).