methyl 4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]benzoate

C16H14F3NO2 — CID 44592443

IUPACmethyl 4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]benzoate
SMILESCOC(=O)c1ccc(C(N)Cc2cc(F)c(F)cc2F)cc1
InChIInChI=1S/C16H14F3NO2/c1-22-16(21)10-4-2-9(3-5-10)15(20)7-11-6-13(18)14(19)8-12(11)17/h2-6,8,15H,7,20H2,1H3
InChIKeyYGYBYQYARMLNPQ-UHFFFAOYSA-N
MW309.29 g/mol
LogP3.13
Rot. Bonds4

About methyl 4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]benzoate

methyl 4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]benzoate (PubChem CID 44592443) has the molecular formula C16H14F3NO2 and a molecular weight of 309.29 g/mol. Its IUPAC name is methyl 4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]benzoate
PubChem CID44592443
Molecular FormulaC16H14F3NO2
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC Namemethyl 4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]benzoate
SMILESCOC(=O)c1ccc(C(N)Cc2cc(F)c(F)cc2F)cc1
InChIInChI=1S/C16H14F3NO2/c1-22-16(21)10-4-2-9(3-5-10)15(20)7-11-6-13(18)14(19)8-12(11)17/h2-6,8,15H,7,20H2,1H3
InChIKeyYGYBYQYARMLNPQ-UHFFFAOYSA-N
XLogP3.13
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-(aminomethyl)benzoate
CID 571728
Methyl 4-(aminomethyl)benzoate hydrochloride
CID 2729253
tert-Butyl 4-(aminomethyl)benzoate
CID 14514888
Ethyl 4-(aminomethyl)benzoate
CID 436161
4-(Phenyl-piperazin-1-yl-methyl)-benzoic acid methyl ester
CID 10804905
Ethyl 4-{[(4-methylbenzyl)amino]methyl}benzoate
CID 5019647
Ethyl 4-[(benzylamino)methyl]benzoate
CID 5053991
Benzyl 4-(aminomethyl)benzoate
CID 11356901
US9670142, A69 3-fluoro-4'-[methyl-((1R,3S)-3-propionylamino-cyclopentyl)-carbamoyl]-biphenyl-4-carboxylic acid methyl ester
CID 117763452
US9670142, A97 2-fluoro-4'-[methyl-((1R,3S)-3-propionylamino-cyclopentyl)-carbamoyl]-biphenyl-4-carboxylic acid methyl ester
CID 117763543
Ethyl 3-[4-(butylaminocarbamoyl)phenyl]-4-fluorobenzoate
CID 118418350
Methyl 4-((4-fluoro-4-(((trans-2-phenylcyclo-propyl)amino)methyl)piperidin-1-yl) methyl)benzoate
CID 130453532

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]benzoate?
The IUPAC name of methyl 4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]benzoate (CID 44592443) is methyl 4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]benzoate.
What is the SMILES notation for methyl 4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]benzoate?
The canonical SMILES for methyl 4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]benzoate is COC(=O)c1ccc(C(N)Cc2cc(F)c(F)cc2F)cc1.
What is the InChIKey of methyl 4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]benzoate?
The InChIKey is YGYBYQYARMLNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO2/c1-22-16(21)10-4-2-9(3-5-10)15(20)7-11-6-13(18)14(19)8-12(11)17/h2-6,8,15H,7,20H2,1H3.
What are the key properties of methyl 4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]benzoate?
methyl 4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]benzoate has a molecular weight of 309.29 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]benzoate is sourced from PubChem (CID 44592443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).