2-[[3-(2-chloro-6-fluorophenyl)propylamino]methyl]-2-ethylbutanoic acid

C16H23ClFNO2 — CID 122128487

IUPAC2-[[3-(2-chloro-6-fluorophenyl)propylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNCCCc1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C16H23ClFNO2/c1-3-16(4-2,15(20)21)11-19-10-6-7-12-13(17)8-5-9-14(12)18/h5,8-9,19H,3-4,6-7,10-11H2,1-2H3,(H,20,21)
InChIKeyVMKXWWIIOSEXCW-UHFFFAOYSA-N
MW315.82 g/mol
LogP3.89
Rot. Bonds9

About 2-[[3-(2-chloro-6-fluorophenyl)propylamino]methyl]-2-ethylbutanoic acid

2-[[3-(2-chloro-6-fluorophenyl)propylamino]methyl]-2-ethylbutanoic acid (PubChem CID 122128487) has the molecular formula C16H23ClFNO2 and a molecular weight of 315.82 g/mol. Its IUPAC name is 2-[[3-(2-chloro-6-fluorophenyl)propylamino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[3-(2-chloro-6-fluorophenyl)propylamino]methyl]-2-ethylbutanoic acid
PubChem CID122128487
Molecular FormulaC16H23ClFNO2
Molecular Weight315.82 g/mol
Exact Mass315.14
IUPAC Name2-[[3-(2-chloro-6-fluorophenyl)propylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNCCCc1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C16H23ClFNO2/c1-3-16(4-2,15(20)21)11-19-10-6-7-12-13(17)8-5-9-14(12)18/h5,8-9,19H,3-4,6-7,10-11H2,1-2H3,(H,20,21)
InChIKeyVMKXWWIIOSEXCW-UHFFFAOYSA-N
XLogP3.89
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylbutanoic acid
CID 97161034
2-[[(2-chloro-6-morpholin-4-ylphenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122128310
2-[[(2,6-dichlorobenzoyl)amino]methyl]-2-ethylbutanoic acid
CID 115429500
6-(2-chloro-6-fluorophenyl)-2-methylhexan-3-one
CID 64504064
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 79014780
3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071615
(2S,3S)-2-[2-(2-chloro-6-fluorophenyl)ethylamino]-3-methylpentanoic acid
CID 122100189
N'-[(2-chloro-6-fluorophenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215446
2-(2-chloro-6-fluorophenyl)-N-methylethanamine
CID 43163676
2-[2-(2-chloro-6-fluorophenyl)ethylamino]ethanol
CID 94682382
2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enoic acid
CID 102639801
3-[2-(2-chloro-6-fluorophenyl)ethylsulfamoyl]-4-fluorobenzoic acid
CID 9160242

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-chloro-6-fluorophenyl)propylamino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[3-(2-chloro-6-fluorophenyl)propylamino]methyl]-2-ethylbutanoic acid (CID 122128487) is 2-[[3-(2-chloro-6-fluorophenyl)propylamino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[3-(2-chloro-6-fluorophenyl)propylamino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[3-(2-chloro-6-fluorophenyl)propylamino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNCCCc1c(F)cccc1Cl)C(=O)O.
What is the InChIKey of 2-[[3-(2-chloro-6-fluorophenyl)propylamino]methyl]-2-ethylbutanoic acid?
The InChIKey is VMKXWWIIOSEXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFNO2/c1-3-16(4-2,15(20)21)11-19-10-6-7-12-13(17)8-5-9-14(12)18/h5,8-9,19H,3-4,6-7,10-11H2,1-2H3,(H,20,21).
What are the key properties of 2-[[3-(2-chloro-6-fluorophenyl)propylamino]methyl]-2-ethylbutanoic acid?
2-[[3-(2-chloro-6-fluorophenyl)propylamino]methyl]-2-ethylbutanoic acid has a molecular weight of 315.82 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-chloro-6-fluorophenyl)propylamino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 122128487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).