ethyl 4-aminobenzoate;2,2,2-trifluoroethanol

C11H14F3NO3 — CID 158787632

IUPACethyl 4-aminobenzoate;2,2,2-trifluoroethanol
SMILESCCOC(=O)c1ccc(N)cc1.OCC(F)(F)F
InChIInChI=1S/C9H11NO2.C2H3F3O/c1-2-12-9(11)7-3-5-8(10)6-4-7;3-2(4,5)1-6/h3-6H,2,10H2,1H3;6H,1H2
InChIKeyIRWOXRISNHHTHT-UHFFFAOYSA-N
MW265.23 g/mol
LogP1.99
Rot. Bonds2

About ethyl 4-aminobenzoate;2,2,2-trifluoroethanol

ethyl 4-aminobenzoate;2,2,2-trifluoroethanol (PubChem CID 158787632) has the molecular formula C11H14F3NO3 and a molecular weight of 265.23 g/mol. Its IUPAC name is ethyl 4-aminobenzoate;2,2,2-trifluoroethanol.

Molecular Properties

Compound Nameethyl 4-aminobenzoate;2,2,2-trifluoroethanol
PubChem CID158787632
Molecular FormulaC11H14F3NO3
Molecular Weight265.23 g/mol
Exact Mass265.09
IUPAC Nameethyl 4-aminobenzoate;2,2,2-trifluoroethanol
SMILESCCOC(=O)c1ccc(N)cc1.OCC(F)(F)F
InChIInChI=1S/C9H11NO2.C2H3F3O/c1-2-12-9(11)7-3-5-8(10)6-4-7;3-2(4,5)1-6/h3-6H,2,10H2,1H3;6H,1H2
InChIKeyIRWOXRISNHHTHT-UHFFFAOYSA-N
XLogP1.99
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-aminobenzoate
CID 2337
butane;ethyl 4-aminobenzoate
CID 67389405
ethyl 4-aminobenzoate;ethyl 3-aminopropanoate
CID 159822320
ethyl 4-[2-[4-(2,2,2-trifluoroethyl)phenyl]ethynyl]benzoate
CID 67947952
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-[(4-aminophenoxy)methyl]benzoate
CID 39109130
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 4-(4,4-difluoropentanoyl)benzoate
CID 175280230
ethyl 4-difluoroboranylbenzoate
CID 59157456
ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711

Frequently Asked Questions

What is the IUPAC name of ethyl 4-aminobenzoate;2,2,2-trifluoroethanol?
The IUPAC name of ethyl 4-aminobenzoate;2,2,2-trifluoroethanol (CID 158787632) is ethyl 4-aminobenzoate;2,2,2-trifluoroethanol.
What is the SMILES notation for ethyl 4-aminobenzoate;2,2,2-trifluoroethanol?
The canonical SMILES for ethyl 4-aminobenzoate;2,2,2-trifluoroethanol is CCOC(=O)c1ccc(N)cc1.OCC(F)(F)F.
What is the InChIKey of ethyl 4-aminobenzoate;2,2,2-trifluoroethanol?
The InChIKey is IRWOXRISNHHTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.C2H3F3O/c1-2-12-9(11)7-3-5-8(10)6-4-7;3-2(4,5)1-6/h3-6H,2,10H2,1H3;6H,1H2.
What are the key properties of ethyl 4-aminobenzoate;2,2,2-trifluoroethanol?
ethyl 4-aminobenzoate;2,2,2-trifluoroethanol has a molecular weight of 265.23 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-aminobenzoate;2,2,2-trifluoroethanol is sourced from PubChem (CID 158787632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).