2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl benzoate

C19H20F3NO3 — CID 11726450

IUPAC2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl benzoate
SMILESCOC(CNCCOC(=O)c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H20F3NO3/c1-25-17(15-8-5-9-16(12-15)19(20,21)22)13-23-10-11-26-18(24)14-6-3-2-4-7-14/h2-9,12,17,23H,10-11,13H2,1H3
InChIKeyRLPHCRQWUIVJHA-UHFFFAOYSA-N
MW367.37 g/mol
LogP3.84
Rot. Bonds8

About 2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl benzoate

2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl benzoate (PubChem CID 11726450) has the molecular formula C19H20F3NO3 and a molecular weight of 367.37 g/mol. Its IUPAC name is 2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl benzoate.

Molecular Properties

Compound Name2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl benzoate
PubChem CID11726450
Molecular FormulaC19H20F3NO3
Molecular Weight367.37 g/mol
Exact Mass367.14
IUPAC Name2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl benzoate
SMILESCOC(CNCCOC(=O)c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H20F3NO3/c1-25-17(15-8-5-9-16(12-15)19(20,21)22)13-23-10-11-26-18(24)14-6-3-2-4-7-14/h2-9,12,17,23H,10-11,13H2,1H3
InChIKeyRLPHCRQWUIVJHA-UHFFFAOYSA-N
XLogP3.84
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benfluorex
CID 2318
Hexylcaine
CID 10770
Benfluorex hydrochloride
CID 198015
Meprylcaine
CID 4065
Hexylcaine Hydrochloride
CID 102426
2-Propanol, 1-(cyclohexylamino)-, 2-benzoate, (S)-
CID 6604266
Benfluorex, (S)-
CID 6604374
Brl 26830A
CID 6438331
Elucaine
CID 32331
[(2-Phenylethyl)carbamoyl]methyl 3,4-dimethylbenzoate
CID 2715809
[1-[2-(Cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] benzoate
CID 3947743
N-[2-(4-Carbomethoxy-3-methylphenyl)-1-methylethyl]-2-hydroxy-2-(3-trifluoromethylphenyl)ethanamine
CID 20501351

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl benzoate?
The IUPAC name of 2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl benzoate (CID 11726450) is 2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl benzoate.
What is the SMILES notation for 2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl benzoate?
The canonical SMILES for 2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl benzoate is COC(CNCCOC(=O)c1ccccc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl benzoate?
The InChIKey is RLPHCRQWUIVJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO3/c1-25-17(15-8-5-9-16(12-15)19(20,21)22)13-23-10-11-26-18(24)14-6-3-2-4-7-14/h2-9,12,17,23H,10-11,13H2,1H3.
What are the key properties of 2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl benzoate?
2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl benzoate has a molecular weight of 367.37 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl benzoate is sourced from PubChem (CID 11726450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).