methyl 4-[(3,4,5-trifluoroanilino)methyl]benzoate

C15H12F3NO2 — CID 62809754

IUPACmethyl 4-[(3,4,5-trifluoroanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C15H12F3NO2/c1-21-15(20)10-4-2-9(3-5-10)8-19-11-6-12(16)14(18)13(17)7-11/h2-7,19H,8H2,1H3
InChIKeyPCSAWRKRZVHDBL-UHFFFAOYSA-N
MW295.26 g/mol
LogP3.50
Rot. Bonds4

About methyl 4-[(3,4,5-trifluoroanilino)methyl]benzoate

methyl 4-[(3,4,5-trifluoroanilino)methyl]benzoate (PubChem CID 62809754) has the molecular formula C15H12F3NO2 and a molecular weight of 295.26 g/mol. Its IUPAC name is methyl 4-[(3,4,5-trifluoroanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3,4,5-trifluoroanilino)methyl]benzoate
PubChem CID62809754
Molecular FormulaC15H12F3NO2
Molecular Weight295.26 g/mol
Exact Mass295.08
IUPAC Namemethyl 4-[(3,4,5-trifluoroanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C15H12F3NO2/c1-21-15(20)10-4-2-9(3-5-10)8-19-11-6-12(16)14(18)13(17)7-11/h2-7,19H,8H2,1H3
InChIKeyPCSAWRKRZVHDBL-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_2', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trifluoro-N-[(4-methoxyphenyl)methyl]aniline
CID 62809233
methyl 4-[(2-fluoro-4-methylanilino)methyl]benzoate
CID 28879318
methyl 4-[(4-methoxyanilino)methyl]benzoate;hydrochloride
CID 141308228
methyl 4-[4-(anilinomethyl)phenyl]benzoate
CID 134537510
methyl 4-[(2,4,5-trifluorophenyl)methylamino]benzoate
CID 103952845
methyl 3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate
CID 107685353
2-methoxy-4-[(3,4,5-trifluoroanilino)methyl]phenol
CID 62809836
methyl 4-[(4-cyanophenyl)methylamino]benzoate
CID 43087792
methyl 4-[(4-chloro-3-methoxyanilino)methyl]benzoate
CID 107272146
methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 63644860
methyl 4-[(4-bromo-3-chloroanilino)methyl]benzoate
CID 103601527
methyl 4-[(2,4-difluorophenyl)methyl]benzoate
CID 101156425

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,4,5-trifluoroanilino)methyl]benzoate?
The IUPAC name of methyl 4-[(3,4,5-trifluoroanilino)methyl]benzoate (CID 62809754) is methyl 4-[(3,4,5-trifluoroanilino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(3,4,5-trifluoroanilino)methyl]benzoate?
The canonical SMILES for methyl 4-[(3,4,5-trifluoroanilino)methyl]benzoate is COC(=O)c1ccc(CNc2cc(F)c(F)c(F)c2)cc1.
What is the InChIKey of methyl 4-[(3,4,5-trifluoroanilino)methyl]benzoate?
The InChIKey is PCSAWRKRZVHDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2/c1-21-15(20)10-4-2-9(3-5-10)8-19-11-6-12(16)14(18)13(17)7-11/h2-7,19H,8H2,1H3.
What are the key properties of methyl 4-[(3,4,5-trifluoroanilino)methyl]benzoate?
methyl 4-[(3,4,5-trifluoroanilino)methyl]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-[(3,4,5-trifluoroanilino)methyl]benzoate is sourced from PubChem (CID 62809754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).