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

C14H19F3N2O2 — CID 115545578

IUPACethyl 2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzoate
SMILESCCCN(CC(F)(F)F)c1cccc(C(=O)OCC)c1N
InChIInChI=1S/C14H19F3N2O2/c1-3-8-19(9-14(15,16)17)11-7-5-6-10(12(11)18)13(20)21-4-2/h5-7H,3-4,8-9,18H2,1-2H3
InChIKeyMQWQBOLLTRLBAM-UHFFFAOYSA-N
MW304.31 g/mol
LogP3.22
Rot. Bonds6

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

ethyl 2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzoate (PubChem CID 115545578) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is ethyl 2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzoate
PubChem CID115545578
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Nameethyl 2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzoate
SMILESCCCN(CC(F)(F)F)c1cccc(C(=O)OCC)c1N
InChIInChI=1S/C14H19F3N2O2/c1-3-8-19(9-14(15,16)17)11-7-5-6-10(12(11)18)13(20)21-4-2/h5-7H,3-4,8-9,18H2,1-2H3
InChIKeyMQWQBOLLTRLBAM-UHFFFAOYSA-N
XLogP3.22
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzoate
CID 115545575
ethyl 2-amino-3-[(2-amino-2-oxoethyl)-butylamino]benzoate
CID 115545550
2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide
CID 115992553
1-[2-amino-3-(dipropylamino)phenyl]ethanone
CID 70335782
methyl 2-amino-3-[2-(dimethylamino)ethyl-propylamino]benzoate
CID 115545739
ethyl 2-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate
CID 115545495
3-amino-2-[propyl(2,2,2-trifluoroethyl)amino]benzoic acid
CID 112578615
1-[2-fluoro-6-[propyl(2,2,2-trifluoroethyl)amino]phenyl]ethanone
CID 55010180
2-[(3-ethoxycarbonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79262210
ethyl 2-amino-3-propylbenzoate
CID 60835647
ethyl 2-amino-3-[methyl(2-methylbutyl)amino]benzoate
CID 113332566
azane;ethyl 2-(dimethylamino)benzoate
CID 70426390

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzoate?
The IUPAC name of ethyl 2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzoate (CID 115545578) is ethyl 2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzoate.
What is the SMILES notation for ethyl 2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzoate?
The canonical SMILES for ethyl 2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzoate is CCCN(CC(F)(F)F)c1cccc(C(=O)OCC)c1N.
What is the InChIKey of ethyl 2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzoate?
The InChIKey is MQWQBOLLTRLBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2/c1-3-8-19(9-14(15,16)17)11-7-5-6-10(12(11)18)13(20)21-4-2/h5-7H,3-4,8-9,18H2,1-2H3.
What are the key properties of ethyl 2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzoate?
ethyl 2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzoate has a molecular weight of 304.31 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzoate is sourced from PubChem (CID 115545578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).