(+/-)-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)C1=CC=C(C=C1)C(CC2=CC(=C(C=C2F)F)F)N
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
MW309.28 g/mol
LogP2.90
Rot. Bonds5

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 309.28 g/mol. Its IUPAC name is methyl 4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]benzoate.

Molecular Properties

Compound Name(+/-)-Methyl 4-(1-amino-2-(2,4,5-trifluorophenyl)ethyl)benzoate
PubChem CID44592443
Molecular FormulaC16H14F3NO2
Molecular Weight309.28 g/mol
Exact Mass309.10
IUPAC Namemethyl 4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]benzoate
SMILESCOC(=O)C1=CC=C(C=C1)C(CC2=CC(=C(C=C2F)F)F)N
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
XLogP2.90
TPSA52.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity374

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)C1=CC=C(C=C1)C(CC2=CC(=C(C=C2F)F)F)N.
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 309.28 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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).