methyl 3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate

C15H14FNO3 — CID 107685353

IUPACmethyl 3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate
SMILESCOC(=O)c1cccc(NCc2ccc(O)c(F)c2)c1
InChIInChI=1S/C15H14FNO3/c1-20-15(19)11-3-2-4-12(8-11)17-9-10-5-6-14(18)13(16)7-10/h2-8,17-18H,9H2,1H3
InChIKeyYBQCTXKCDUKAML-UHFFFAOYSA-N
MW275.28 g/mol
LogP2.93
Rot. Bonds4

About methyl 3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate

methyl 3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate (PubChem CID 107685353) has the molecular formula C15H14FNO3 and a molecular weight of 275.28 g/mol. Its IUPAC name is methyl 3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate
PubChem CID107685353
Molecular FormulaC15H14FNO3
Molecular Weight275.28 g/mol
Exact Mass275.10
IUPAC Namemethyl 3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate
SMILESCOC(=O)c1cccc(NCc2ccc(O)c(F)c2)c1
InChIInChI=1S/C15H14FNO3/c1-20-15(19)11-3-2-4-12(8-11)17-9-10-5-6-14(18)13(16)7-10/h2-8,17-18H,9H2,1H3
InChIKeyYBQCTXKCDUKAML-UHFFFAOYSA-N
XLogP2.93
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-fluoro-4-hydroxyphenyl)methylamino]-N,N-dimethylbenzamide
CID 107685516
methyl 4-chloro-3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate
CID 107685484
methyl 3-[(4-fluoroanilino)methyl]benzoate
CID 86720703
methyl 3-[(4-ethoxyphenyl)methylamino]benzoate
CID 43217515
ethyl 3-[(4-fluoro-3-methylphenyl)methylamino]benzoate
CID 62121438
methyl 3-(pyrimidin-5-ylmethylamino)benzoate
CID 62758580
3-[(4-hydroxy-3-methoxyphenyl)methylamino]benzoic acid
CID 43217223
methyl 2-fluoro-4-[(3-methylanilino)methyl]benzoate
CID 106699466
methyl 3-[[3,5-bis(prop-2-enyl)phenyl]methylamino]benzoate
CID 135233265
methyl 4-[(3,4,5-trifluoroanilino)methyl]benzoate
CID 62809754
2,2-dimethylpropane;ethane;methyl 3-fluoro-4-hydroxybenzoate
CID 144796029
methyl 3-[(2-methoxy-2-oxoethyl)amino]benzoate
CID 22080521

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate?
The IUPAC name of methyl 3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate (CID 107685353) is methyl 3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate.
What is the SMILES notation for methyl 3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate?
The canonical SMILES for methyl 3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate is COC(=O)c1cccc(NCc2ccc(O)c(F)c2)c1.
What is the InChIKey of methyl 3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate?
The InChIKey is YBQCTXKCDUKAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO3/c1-20-15(19)11-3-2-4-12(8-11)17-9-10-5-6-14(18)13(16)7-10/h2-8,17-18H,9H2,1H3.
What are the key properties of methyl 3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate?
methyl 3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate has a molecular weight of 275.28 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate is sourced from PubChem (CID 107685353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).