3-chloro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzoic acid

C16H15ClFNO2 — CID 63514527

IUPAC3-chloro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzoic acid
SMILESCC(c1ccccc1F)N(C)c1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C16H15ClFNO2/c1-10(12-5-3-4-6-14(12)18)19(2)15-8-7-11(16(20)21)9-13(15)17/h3-10H,1-2H3,(H,20,21)
InChIKeyJKJPXTKGNWXXSP-UHFFFAOYSA-N
MW307.75 g/mol
LogP4.37
Rot. Bonds4

About 3-chloro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzoic acid

3-chloro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzoic acid (PubChem CID 63514527) has the molecular formula C16H15ClFNO2 and a molecular weight of 307.75 g/mol. Its IUPAC name is 3-chloro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzoic acid
PubChem CID63514527
Molecular FormulaC16H15ClFNO2
Molecular Weight307.75 g/mol
Exact Mass307.08
IUPAC Name3-chloro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzoic acid
SMILESCC(c1ccccc1F)N(C)c1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C16H15ClFNO2/c1-10(12-5-3-4-6-14(12)18)19(2)15-8-7-11(16(20)21)9-13(15)17/h3-10H,1-2H3,(H,20,21)
InChIKeyJKJPXTKGNWXXSP-UHFFFAOYSA-N
XLogP4.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzoic acid?
The IUPAC name of 3-chloro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzoic acid (CID 63514527) is 3-chloro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzoic acid?
The canonical SMILES for 3-chloro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzoic acid is CC(c1ccccc1F)N(C)c1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzoic acid?
The InChIKey is JKJPXTKGNWXXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO2/c1-10(12-5-3-4-6-14(12)18)19(2)15-8-7-11(16(20)21)9-13(15)17/h3-10H,1-2H3,(H,20,21).
What are the key properties of 3-chloro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzoic acid?
3-chloro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzoic acid has a molecular weight of 307.75 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzoic acid is sourced from PubChem (CID 63514527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).