methyl 5-fluoro-2-(1-phenylethylamino)benzoate

C16H16FNO2 — CID 43735544

IUPACmethyl 5-fluoro-2-(1-phenylethylamino)benzoate
SMILESCOC(=O)c1cc(F)ccc1NC(C)c1ccccc1
InChIInChI=1S/C16H16FNO2/c1-11(12-6-4-3-5-7-12)18-15-9-8-13(17)10-14(15)16(19)20-2/h3-11,18H,1-2H3
InChIKeyODWBJUYEHQZSCL-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.79
Rot. Bonds4

About methyl 5-fluoro-2-(1-phenylethylamino)benzoate

methyl 5-fluoro-2-(1-phenylethylamino)benzoate (PubChem CID 43735544) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is methyl 5-fluoro-2-(1-phenylethylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-fluoro-2-(1-phenylethylamino)benzoate
PubChem CID43735544
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Namemethyl 5-fluoro-2-(1-phenylethylamino)benzoate
SMILESCOC(=O)c1cc(F)ccc1NC(C)c1ccccc1
InChIInChI=1S/C16H16FNO2/c1-11(12-6-4-3-5-7-12)18-15-9-8-13(17)10-14(15)16(19)20-2/h3-11,18H,1-2H3
InChIKeyODWBJUYEHQZSCL-UHFFFAOYSA-N
XLogP3.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-fluoro-2-(1-thiophen-3-ylethylamino)benzoate
CID 62090334
methyl 4-fluoro-2-[1-(3-fluorophenyl)ethylamino]benzoate
CID 43735257
methyl 4-fluoro-2-[1-(3-methylphenyl)ethylamino]benzoate
CID 43789020
methyl 5-fluoro-2-(1-methoxypropan-2-ylamino)benzoate
CID 62536813
5-fluoro-2-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 63673161
methyl 2-amino-3-(1-phenylethylamino)benzoate
CID 115544214
methyl 2-[1-(4-methylphenyl)ethylamino]benzoate
CID 43322026
methyl 2-acetamido-5-fluorobenzoate
CID 60786102
2,5-difluoro-N-(1-phenylethyl)aniline
CID 43178058
methyl 2-[1-(4-hydroxyphenyl)ethylamino]-5-methylbenzoate
CID 43679229
methyl 5-fluoro-2-(heptan-2-ylamino)benzoate
CID 43735422
2-(benzhydrylamino)-5-fluorobenzoic acid
CID 71762912

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-2-(1-phenylethylamino)benzoate?
The IUPAC name of methyl 5-fluoro-2-(1-phenylethylamino)benzoate (CID 43735544) is methyl 5-fluoro-2-(1-phenylethylamino)benzoate.
What is the SMILES notation for methyl 5-fluoro-2-(1-phenylethylamino)benzoate?
The canonical SMILES for methyl 5-fluoro-2-(1-phenylethylamino)benzoate is COC(=O)c1cc(F)ccc1NC(C)c1ccccc1.
What is the InChIKey of methyl 5-fluoro-2-(1-phenylethylamino)benzoate?
The InChIKey is ODWBJUYEHQZSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-11(12-6-4-3-5-7-12)18-15-9-8-13(17)10-14(15)16(19)20-2/h3-11,18H,1-2H3.
What are the key properties of methyl 5-fluoro-2-(1-phenylethylamino)benzoate?
methyl 5-fluoro-2-(1-phenylethylamino)benzoate has a molecular weight of 273.31 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-2-(1-phenylethylamino)benzoate is sourced from PubChem (CID 43735544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).