ethyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate

C13H16F3NO2 — CID 71635482

IUPACethyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1N(C(C)C)C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-4-19-12(18)10-7-5-6-8-11(10)17(9(2)3)13(14,15)16/h5-9H,4H2,1-3H3
InChIKeyRLQJCFSSDPHTFH-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.60
Rot. Bonds4

About ethyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate

ethyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate (PubChem CID 71635482) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is ethyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate
PubChem CID71635482
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Nameethyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1N(C(C)C)C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-4-19-12(18)10-7-5-6-8-11(10)17(9(2)3)13(14,15)16/h5-9H,4H2,1-3H3
InChIKeyRLQJCFSSDPHTFH-UHFFFAOYSA-N
XLogP3.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate
CID 71648199
azane;ethyl 2-(dimethylamino)benzoate
CID 70426390
ethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 53392900
ethyl 2-(dipropoxyamino)benzoate
CID 140996498
ethyl 2-[1-(dimethylamino)ethyl]benzoate
CID 67415343
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
ethyl 2-(2,2,3,3-tetrafluoropropoxy)benzoate
CID 19622898
ethyl 2-[2-(3-methylbutanoylamino)ethyl-methylsulfonylamino]benzoate
CID 113072131
ethyl 2-[methylsulfonyl-[2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate
CID 113072144
diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate?
The IUPAC name of ethyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate (CID 71635482) is ethyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate.
What is the SMILES notation for ethyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate?
The canonical SMILES for ethyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate is CCOC(=O)c1ccccc1N(C(C)C)C(F)(F)F.
What is the InChIKey of ethyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate?
The InChIKey is RLQJCFSSDPHTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-4-19-12(18)10-7-5-6-8-11(10)17(9(2)3)13(14,15)16/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate?
ethyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate has a molecular weight of 275.27 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate is sourced from PubChem (CID 71635482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).