2-[1-(2-fluorophenyl)ethyl-methylamino]-5-methylbenzoic acid

C17H18FNO2 — CID 62984177

IUPAC2-[1-(2-fluorophenyl)ethyl-methylamino]-5-methylbenzoic acid
SMILESCc1ccc(N(C)C(C)c2ccccc2F)c(C(=O)O)c1
InChIInChI=1S/C17H18FNO2/c1-11-8-9-16(14(10-11)17(20)21)19(3)12(2)13-6-4-5-7-15(13)18/h4-10,12H,1-3H3,(H,20,21)
InChIKeyIPRMXCVUUUQQHL-UHFFFAOYSA-N
MW287.33 g/mol
LogP4.03
Rot. Bonds4

About 2-[1-(2-fluorophenyl)ethyl-methylamino]-5-methylbenzoic acid

2-[1-(2-fluorophenyl)ethyl-methylamino]-5-methylbenzoic acid (PubChem CID 62984177) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is 2-[1-(2-fluorophenyl)ethyl-methylamino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[1-(2-fluorophenyl)ethyl-methylamino]-5-methylbenzoic acid
PubChem CID62984177
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Name2-[1-(2-fluorophenyl)ethyl-methylamino]-5-methylbenzoic acid
SMILESCc1ccc(N(C)C(C)c2ccccc2F)c(C(=O)O)c1
InChIInChI=1S/C17H18FNO2/c1-11-8-9-16(14(10-11)17(20)21)19(3)12(2)13-6-4-5-7-15(13)18/h4-10,12H,1-3H3,(H,20,21)
InChIKeyIPRMXCVUUUQQHL-UHFFFAOYSA-N
XLogP4.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(2-fluorophenyl)ethyl-methylamino]-5-methylbenzenecarboximidamide
CID 107930493
5-methyl-2-[methyl(1-thiophen-2-ylethyl)amino]benzoic acid
CID 62516387
5-methyl-2-[methyl(3-methylbutan-2-yl)amino]benzoic acid
CID 62514826
2-(aminomethyl)-N-[1-(2-fluorophenyl)ethyl]-N,5-dimethylaniline
CID 62980338
1-[4-bromo-2-[1-(2-fluorophenyl)ethyl-methylamino]phenyl]ethanone
CID 82956139
(1S)-1-[3-bromo-4-[1-(2-fluorophenyl)ethyl-methylamino]phenyl]ethanol
CID 78938511
2-[1-(2-fluorophenyl)ethyl-methylamino]pyridine-4-carboxylic acid
CID 62980554
N-[1-(2-fluorophenyl)ethyl]-5-methyl-2-(methylamino)benzamide
CID 62508680
4-chloro-1-N-[1-(2-fluorophenyl)ethyl]-1-N-methylbenzene-1,2-diamine
CID 62980215
4-(chloromethyl)-N-[1-(2-fluorophenyl)ethyl]-N,2-dimethylaniline
CID 63567303
1-[3-chloro-4-[1-(2-fluorophenyl)ethyl-methylamino]phenyl]ethanol
CID 62980067
4-(aminomethyl)-2-fluoro-N-[1-(2-fluorophenyl)ethyl]-N-methylaniline
CID 62980166

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluorophenyl)ethyl-methylamino]-5-methylbenzoic acid?
The IUPAC name of 2-[1-(2-fluorophenyl)ethyl-methylamino]-5-methylbenzoic acid (CID 62984177) is 2-[1-(2-fluorophenyl)ethyl-methylamino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[1-(2-fluorophenyl)ethyl-methylamino]-5-methylbenzoic acid?
The canonical SMILES for 2-[1-(2-fluorophenyl)ethyl-methylamino]-5-methylbenzoic acid is Cc1ccc(N(C)C(C)c2ccccc2F)c(C(=O)O)c1.
What is the InChIKey of 2-[1-(2-fluorophenyl)ethyl-methylamino]-5-methylbenzoic acid?
The InChIKey is IPRMXCVUUUQQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-11-8-9-16(14(10-11)17(20)21)19(3)12(2)13-6-4-5-7-15(13)18/h4-10,12H,1-3H3,(H,20,21).
What are the key properties of 2-[1-(2-fluorophenyl)ethyl-methylamino]-5-methylbenzoic acid?
2-[1-(2-fluorophenyl)ethyl-methylamino]-5-methylbenzoic acid has a molecular weight of 287.33 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluorophenyl)ethyl-methylamino]-5-methylbenzoic acid is sourced from PubChem (CID 62984177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).