ethyl 2-amino-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzoate

C14H17F3N2O2 — CID 115545575

IUPACethyl 2-amino-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzoate
SMILESCCOC(=O)c1cccc(N(CC(F)(F)F)C2CC2)c1N
InChIInChI=1S/C14H17F3N2O2/c1-2-21-13(20)10-4-3-5-11(12(10)18)19(9-6-7-9)8-14(15,16)17/h3-5,9H,2,6-8,18H2,1H3
InChIKeyRDTOHGZTEWBGIC-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.98
Rot. Bonds5

About ethyl 2-amino-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzoate

ethyl 2-amino-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzoate (PubChem CID 115545575) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is ethyl 2-amino-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzoate
PubChem CID115545575
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Nameethyl 2-amino-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzoate
SMILESCCOC(=O)c1cccc(N(CC(F)(F)F)C2CC2)c1N
InChIInChI=1S/C14H17F3N2O2/c1-2-21-13(20)10-4-3-5-11(12(10)18)19(9-6-7-9)8-14(15,16)17/h3-5,9H,2,6-8,18H2,1H3
InChIKeyRDTOHGZTEWBGIC-UHFFFAOYSA-N
XLogP2.98
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-amino-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzoate
CID 115545578
1-N-cyclopropyl-3-methylsulfonyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
CID 82003148
ethyl 2-amino-3-[methyl-(2-methyloxolan-3-yl)amino]benzoate
CID 82747937
ethyl 2-amino-3-cyclopentylsulfanylbenzoate
CID 113333459
ethyl 2-amino-3-(cyclopentylmethylsulfanyl)benzoate
CID 115547630
ethyl 2-amino-3-[methyl(oxolan-2-ylmethyl)amino]benzoate
CID 115545114
ethyl 2-amino-3-[(2,3-dimethylcyclohexyl)amino]benzoate
CID 115544443
2-amino-3-[cyclopropyl(2-hydroxyethyl)amino]benzamide
CID 115545488
3-N-cyclopropyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
CID 80815777
ethyl 2-amino-3-[methyl(2-methylbutyl)amino]benzoate
CID 113332566
ethyl 2-amino-3-(2-chloroacetyl)benzoate
CID 175008428
azane;ethyl 2-(dimethylamino)benzoate
CID 70426390

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzoate?
The IUPAC name of ethyl 2-amino-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzoate (CID 115545575) is ethyl 2-amino-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzoate.
What is the SMILES notation for ethyl 2-amino-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzoate?
The canonical SMILES for ethyl 2-amino-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzoate is CCOC(=O)c1cccc(N(CC(F)(F)F)C2CC2)c1N.
What is the InChIKey of ethyl 2-amino-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzoate?
The InChIKey is RDTOHGZTEWBGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-2-21-13(20)10-4-3-5-11(12(10)18)19(9-6-7-9)8-14(15,16)17/h3-5,9H,2,6-8,18H2,1H3.
What are the key properties of ethyl 2-amino-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzoate?
ethyl 2-amino-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzoate has a molecular weight of 302.30 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzoate is sourced from PubChem (CID 115545575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).