methyl 4-[(2,4,5-trifluorophenyl)methylamino]benzoate

C15H12F3NO2 — CID 103952845

IUPACmethyl 4-[(2,4,5-trifluorophenyl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2cc(F)c(F)cc2F)cc1
InChIInChI=1S/C15H12F3NO2/c1-21-15(20)9-2-4-11(5-3-9)19-8-10-6-13(17)14(18)7-12(10)16/h2-7,19H,8H2,1H3
InChIKeyQDMBMQFNQMGGEQ-UHFFFAOYSA-N
MW295.26 g/mol
LogP3.50
Rot. Bonds4

About methyl 4-[(2,4,5-trifluorophenyl)methylamino]benzoate

methyl 4-[(2,4,5-trifluorophenyl)methylamino]benzoate (PubChem CID 103952845) has the molecular formula C15H12F3NO2 and a molecular weight of 295.26 g/mol. Its IUPAC name is methyl 4-[(2,4,5-trifluorophenyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2,4,5-trifluorophenyl)methylamino]benzoate
PubChem CID103952845
Molecular FormulaC15H12F3NO2
Molecular Weight295.26 g/mol
Exact Mass295.08
IUPAC Namemethyl 4-[(2,4,5-trifluorophenyl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2cc(F)c(F)cc2F)cc1
InChIInChI=1S/C15H12F3NO2/c1-21-15(20)9-2-4-11(5-3-9)19-8-10-6-13(17)14(18)7-12(10)16/h2-7,19H,8H2,1H3
InChIKeyQDMBMQFNQMGGEQ-UHFFFAOYSA-N
XLogP3.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 53.50
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-[(2,5-difluorophenyl)methylamino]benzoate
CID 43312807
methyl 4-fluoro-3-[(4-nitroanilino)methyl]benzoate
CID 133449743
methyl 3-bromo-4-[(4-fluoroanilino)methyl]benzoate
CID 102766440
methyl 4-[(2-chloro-6-fluorophenyl)methylamino]benzoate
CID 43087990
methyl 4-[(2-hydroxy-5-methylphenyl)methylamino]benzoate
CID 63326548
methyl 3-bromo-4-[(3-bromo-4-fluoroanilino)methyl]benzoate
CID 102766844
methyl 4-[(3,4,5-trifluoroanilino)methyl]benzoate
CID 62809754
4-fluoro-3-methoxy-N-[(2,4,5-trifluorophenyl)methyl]aniline
CID 105022434
N-[2-fluoro-5-[(2,4,5-trifluorophenyl)methylamino]phenyl]acetamide
CID 75469999
3-chloro-4-methylaniline;methyl 4-[(3-chloro-4-methylanilino)methyl]-3-fluorobenzoate
CID 159494667
methyl 4-(2-methylpropylamino)benzoate
CID 12045610
methyl 4-[(4-methoxyanilino)methyl]benzoate;hydrochloride
CID 141308228

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,4,5-trifluorophenyl)methylamino]benzoate?
The IUPAC name of methyl 4-[(2,4,5-trifluorophenyl)methylamino]benzoate (CID 103952845) is methyl 4-[(2,4,5-trifluorophenyl)methylamino]benzoate.
What is the SMILES notation for methyl 4-[(2,4,5-trifluorophenyl)methylamino]benzoate?
The canonical SMILES for methyl 4-[(2,4,5-trifluorophenyl)methylamino]benzoate is COC(=O)c1ccc(NCc2cc(F)c(F)cc2F)cc1.
What is the InChIKey of methyl 4-[(2,4,5-trifluorophenyl)methylamino]benzoate?
The InChIKey is QDMBMQFNQMGGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2/c1-21-15(20)9-2-4-11(5-3-9)19-8-10-6-13(17)14(18)7-12(10)16/h2-7,19H,8H2,1H3.
What are the key properties of methyl 4-[(2,4,5-trifluorophenyl)methylamino]benzoate?
methyl 4-[(2,4,5-trifluorophenyl)methylamino]benzoate has a molecular weight of 295.26 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,4,5-trifluorophenyl)methylamino]benzoate is sourced from PubChem (CID 103952845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).