2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid

C13H16F3NO2 — CID 103773405

IUPAC2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid
SMILESCCN(CC(C(=O)O)C(F)(F)F)c1ccc(C)cc1
InChIInChI=1S/C13H16F3NO2/c1-3-17(10-6-4-9(2)5-7-10)8-11(12(18)19)13(14,15)16/h4-7,11H,3,8H2,1-2H3,(H,18,19)
InChIKeyDBTICAFQLAFUDT-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.08
Rot. Bonds5

About 2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid

2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 103773405) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID103773405
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid
SMILESCCN(CC(C(=O)O)C(F)(F)F)c1ccc(C)cc1
InChIInChI=1S/C13H16F3NO2/c1-3-17(10-6-4-9(2)5-7-10)8-11(12(18)19)13(14,15)16/h4-7,11H,3,8H2,1-2H3,(H,18,19)
InChIKeyDBTICAFQLAFUDT-UHFFFAOYSA-N
XLogP3.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanenitrile
CID 103367853
3-(N-ethyl-4-methylanilino)-2-methyl-1-phenylpropan-1-one
CID 63483365
2-amino-4-(N-ethyl-4-methylanilino)butanoic acid
CID 63052954
N-ethyl-4-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 10262797
ethyl 4-(N-ethyl-4-methylanilino)-3-hydroxybutanoate
CID 82771038
3-(4-tert-butyl-N-ethylanilino)-2-methylpropanoic acid
CID 82318878
3-(N-ethyl-4-propan-2-ylanilino)-2-methylpropanoic acid
CID 82318873
3-(N-benzyl-4-methylanilino)-1,1,1-trifluoropropan-2-ol
CID 24886302
2-[4-methyl-N-(3,3,3-trifluoropropyl)anilino]acetic acid
CID 64566736
N-tert-butyl-N'-ethyl-2-methyl-N'-(4-methylphenyl)propane-1,3-diamine
CID 62437274
4-(N-ethyl-4-methylanilino)-3,3-dimethylbutan-2-ol
CID 66453264
2-[N-(2,2-dihydroxyethyl)-4-methylanilino]ethane-1,1-diol
CID 22255839

Frequently Asked Questions

What is the IUPAC name of 2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid (CID 103773405) is 2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid is CCN(CC(C(=O)O)C(F)(F)F)c1ccc(C)cc1.
What is the InChIKey of 2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is DBTICAFQLAFUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-3-17(10-6-4-9(2)5-7-10)8-11(12(18)19)13(14,15)16/h4-7,11H,3,8H2,1-2H3,(H,18,19).
What are the key properties of 2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid?
2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 275.27 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 103773405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).