methyl 4-fluoro-2-[1-(3-methylphenyl)ethylamino]benzoate

C17H18FNO2 — CID 43789020

IUPACmethyl 4-fluoro-2-[1-(3-methylphenyl)ethylamino]benzoate
SMILESCOC(=O)c1ccc(F)cc1NC(C)c1cccc(C)c1
InChIInChI=1S/C17H18FNO2/c1-11-5-4-6-13(9-11)12(2)19-16-10-14(18)7-8-15(16)17(20)21-3/h4-10,12,19H,1-3H3
InChIKeyLIBSOSNYPSWSQH-UHFFFAOYSA-N
MW287.33 g/mol
LogP4.09
Rot. Bonds4

About methyl 4-fluoro-2-[1-(3-methylphenyl)ethylamino]benzoate

methyl 4-fluoro-2-[1-(3-methylphenyl)ethylamino]benzoate (PubChem CID 43789020) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is methyl 4-fluoro-2-[1-(3-methylphenyl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-[1-(3-methylphenyl)ethylamino]benzoate
PubChem CID43789020
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Namemethyl 4-fluoro-2-[1-(3-methylphenyl)ethylamino]benzoate
SMILESCOC(=O)c1ccc(F)cc1NC(C)c1cccc(C)c1
InChIInChI=1S/C17H18FNO2/c1-11-5-4-6-13(9-11)12(2)19-16-10-14(18)7-8-15(16)17(20)21-3/h4-10,12,19H,1-3H3
InChIKeyLIBSOSNYPSWSQH-UHFFFAOYSA-N
XLogP4.09
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 ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-fluoro-2-[1-(3-fluorophenyl)ethylamino]benzoate
CID 43735257
methyl 5-fluoro-2-(1-phenylethylamino)benzoate
CID 43735544
methyl 2-chloro-5-[1-(3-methylphenyl)ethylamino]benzoate
CID 43778963
2-ethoxy-4-fluoro-N-[1-(3-methylphenyl)ethyl]aniline
CID 43787964
methyl 2-[1-(3-chlorophenyl)ethylamino]benzoate
CID 43321995
methyl 2-[1-(4-methylphenyl)ethylamino]benzoate
CID 43322026
N-[4-fluoro-3-[1-(3-methylphenyl)ethylamino]phenyl]acetamide
CID 43778944
methyl 5-fluoro-2-(1-thiophen-3-ylethylamino)benzoate
CID 62090334
methyl 2-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate
CID 43774553
2-[1-(3-chlorophenyl)ethylamino]-4-methylbenzoic acid
CID 63511697
methyl 2-[1-(4-hydroxyphenyl)ethylamino]-5-methylbenzoate
CID 43679229
4-methyl-3-[1-(3-methylphenyl)ethylamino]benzoic acid
CID 43787480

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-[1-(3-methylphenyl)ethylamino]benzoate?
The IUPAC name of methyl 4-fluoro-2-[1-(3-methylphenyl)ethylamino]benzoate (CID 43789020) is methyl 4-fluoro-2-[1-(3-methylphenyl)ethylamino]benzoate.
What is the SMILES notation for methyl 4-fluoro-2-[1-(3-methylphenyl)ethylamino]benzoate?
The canonical SMILES for methyl 4-fluoro-2-[1-(3-methylphenyl)ethylamino]benzoate is COC(=O)c1ccc(F)cc1NC(C)c1cccc(C)c1.
What is the InChIKey of methyl 4-fluoro-2-[1-(3-methylphenyl)ethylamino]benzoate?
The InChIKey is LIBSOSNYPSWSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-11-5-4-6-13(9-11)12(2)19-16-10-14(18)7-8-15(16)17(20)21-3/h4-10,12,19H,1-3H3.
What are the key properties of methyl 4-fluoro-2-[1-(3-methylphenyl)ethylamino]benzoate?
methyl 4-fluoro-2-[1-(3-methylphenyl)ethylamino]benzoate has a molecular weight of 287.33 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-[1-(3-methylphenyl)ethylamino]benzoate is sourced from PubChem (CID 43789020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).