methyl 5-[(2,5-dimethylphenyl)methylamino]-2-fluorobenzoate

C17H18FNO2 — CID 60732379

IUPACmethyl 5-[(2,5-dimethylphenyl)methylamino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NCc2cc(C)ccc2C)ccc1F
InChIInChI=1S/C17H18FNO2/c1-11-4-5-12(2)13(8-11)10-19-14-6-7-16(18)15(9-14)17(20)21-3/h4-9,19H,10H2,1-3H3
InChIKeyQUYXGYZEIZZIDF-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.84
Rot. Bonds4

About methyl 5-[(2,5-dimethylphenyl)methylamino]-2-fluorobenzoate

methyl 5-[(2,5-dimethylphenyl)methylamino]-2-fluorobenzoate (PubChem CID 60732379) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is methyl 5-[(2,5-dimethylphenyl)methylamino]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(2,5-dimethylphenyl)methylamino]-2-fluorobenzoate
PubChem CID60732379
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Namemethyl 5-[(2,5-dimethylphenyl)methylamino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NCc2cc(C)ccc2C)ccc1F
InChIInChI=1S/C17H18FNO2/c1-11-4-5-12(2)13(8-11)10-19-14-6-7-16(18)15(9-14)17(20)21-3/h4-9,19H,10H2,1-3H3
InChIKeyQUYXGYZEIZZIDF-UHFFFAOYSA-N
XLogP3.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-fluoro-5-[(2-hydroxyphenyl)methylamino]benzoate
CID 43715405
methyl 5-[(2,4-dichlorophenyl)methylamino]-2-fluorobenzoate
CID 43715392
methyl 5-[(2,3-difluorophenyl)methylamino]-2-fluorobenzoate
CID 63667213
methyl 3-[(2,5-dimethylphenyl)methylamino]-4-fluorobenzoate
CID 60728602
2-fluoro-5-[(2-hydroxy-5-methylphenyl)methylamino]benzoic acid
CID 63324809
methyl 2-[(4-fluoro-3-methylanilino)methyl]benzoate
CID 62810538
methyl 5-[(5-bromo-2-hydroxyphenyl)methylamino]-2-fluorobenzoate
CID 107737733
methyl 2-fluoro-5-(pentylamino)benzoate
CID 43715336
methyl 2-fluoro-5-(2-methylbutylamino)benzoate
CID 43715350
methyl 5-[(4-bromo-3-fluorophenyl)methylamino]-2-fluorobenzoate
CID 79671769
methyl 2-fluoro-5-(furan-2-ylmethylamino)benzoate
CID 43715391
N-[(2,5-dimethylphenyl)methyl]-2,6-difluoro-3-methylaniline
CID 82818225

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,5-dimethylphenyl)methylamino]-2-fluorobenzoate?
The IUPAC name of methyl 5-[(2,5-dimethylphenyl)methylamino]-2-fluorobenzoate (CID 60732379) is methyl 5-[(2,5-dimethylphenyl)methylamino]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[(2,5-dimethylphenyl)methylamino]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[(2,5-dimethylphenyl)methylamino]-2-fluorobenzoate is COC(=O)c1cc(NCc2cc(C)ccc2C)ccc1F.
What is the InChIKey of methyl 5-[(2,5-dimethylphenyl)methylamino]-2-fluorobenzoate?
The InChIKey is QUYXGYZEIZZIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-11-4-5-12(2)13(8-11)10-19-14-6-7-16(18)15(9-14)17(20)21-3/h4-9,19H,10H2,1-3H3.
What are the key properties of methyl 5-[(2,5-dimethylphenyl)methylamino]-2-fluorobenzoate?
methyl 5-[(2,5-dimethylphenyl)methylamino]-2-fluorobenzoate has a molecular weight of 287.33 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,5-dimethylphenyl)methylamino]-2-fluorobenzoate is sourced from PubChem (CID 60732379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).