methyl 2-[(2,4-difluorophenyl)methylamino]-4-fluoro-5-hydroxybenzoate

C15H12F3NO3 — CID 58439731

IUPACmethyl 2-[(2,4-difluorophenyl)methylamino]-4-fluoro-5-hydroxybenzoate
SMILESCOC(=O)c1cc(O)c(F)cc1NCc1ccc(F)cc1F
InChIInChI=1S/C15H12F3NO3/c1-22-15(21)10-5-14(20)12(18)6-13(10)19-7-8-2-3-9(16)4-11(8)17/h2-6,19-20H,7H2,1H3
InChIKeySOCLMXZDXLCBEP-UHFFFAOYSA-N
MW311.26 g/mol
LogP3.21
Rot. Bonds4

About methyl 2-[(2,4-difluorophenyl)methylamino]-4-fluoro-5-hydroxybenzoate

methyl 2-[(2,4-difluorophenyl)methylamino]-4-fluoro-5-hydroxybenzoate (PubChem CID 58439731) has the molecular formula C15H12F3NO3 and a molecular weight of 311.26 g/mol. Its IUPAC name is methyl 2-[(2,4-difluorophenyl)methylamino]-4-fluoro-5-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(2,4-difluorophenyl)methylamino]-4-fluoro-5-hydroxybenzoate
PubChem CID58439731
Molecular FormulaC15H12F3NO3
Molecular Weight311.26 g/mol
Exact Mass311.08
IUPAC Namemethyl 2-[(2,4-difluorophenyl)methylamino]-4-fluoro-5-hydroxybenzoate
SMILESCOC(=O)c1cc(O)c(F)cc1NCc1ccc(F)cc1F
InChIInChI=1S/C15H12F3NO3/c1-22-15(21)10-5-14(20)12(18)6-13(10)19-7-8-2-3-9(16)4-11(8)17/h2-6,19-20H,7H2,1H3
InChIKeySOCLMXZDXLCBEP-UHFFFAOYSA-N
XLogP3.21
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

methyl 2-chloro-5-[(2,4-difluorophenyl)methylamino]benzoate
CID 43672668
methyl 2-amino-5-[(2,4-difluorophenyl)methylamino]benzoate
CID 62227778
methyl 4-fluoro-2-[(2-methoxyphenyl)methylamino]benzoate
CID 43735149
methyl 4-[(2,4-difluorophenyl)methylamino]pyrimidine-2-carboxylate
CID 66285457
methyl 5-fluoro-2-[(4-fluorophenyl)methylamino]benzoate
CID 43735453
methyl 2-[(4-fluoro-2-iodophenyl)methylamino]benzoate
CID 71747269
methyl 3-[(4-fluoro-2-methylphenyl)methylamino]-2-methylbenzoate
CID 62134920
methyl 2-[(3,4-difluorophenyl)methylamino]-4-fluorobenzoate
CID 43735155
methyl 4-[(2,4-difluorophenyl)methylamino]pyridine-2-carboxylate
CID 66285458
methyl 4-chloro-2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
CID 114841641
methyl 2-amino-3-[(2,5-difluorophenyl)methylamino]benzoate
CID 115546176
methyl 2-[(2,3-dichlorophenyl)methylamino]-5-fluorobenzoate
CID 43735444

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,4-difluorophenyl)methylamino]-4-fluoro-5-hydroxybenzoate?
The IUPAC name of methyl 2-[(2,4-difluorophenyl)methylamino]-4-fluoro-5-hydroxybenzoate (CID 58439731) is methyl 2-[(2,4-difluorophenyl)methylamino]-4-fluoro-5-hydroxybenzoate.
What is the SMILES notation for methyl 2-[(2,4-difluorophenyl)methylamino]-4-fluoro-5-hydroxybenzoate?
The canonical SMILES for methyl 2-[(2,4-difluorophenyl)methylamino]-4-fluoro-5-hydroxybenzoate is COC(=O)c1cc(O)c(F)cc1NCc1ccc(F)cc1F.
What is the InChIKey of methyl 2-[(2,4-difluorophenyl)methylamino]-4-fluoro-5-hydroxybenzoate?
The InChIKey is SOCLMXZDXLCBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO3/c1-22-15(21)10-5-14(20)12(18)6-13(10)19-7-8-2-3-9(16)4-11(8)17/h2-6,19-20H,7H2,1H3.
What are the key properties of methyl 2-[(2,4-difluorophenyl)methylamino]-4-fluoro-5-hydroxybenzoate?
methyl 2-[(2,4-difluorophenyl)methylamino]-4-fluoro-5-hydroxybenzoate has a molecular weight of 311.26 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,4-difluorophenyl)methylamino]-4-fluoro-5-hydroxybenzoate is sourced from PubChem (CID 58439731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).