2-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid

C16H22ClFN2O2 — CID 122043247

IUPAC2-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CCN(Cc2cc(F)cc(Cl)c2)CC1
InChIInChI=1S/C16H22ClFN2O2/c1-2-20(11-16(21)22)15-3-5-19(6-4-15)10-12-7-13(17)9-14(18)8-12/h7-9,15H,2-6,10-11H2,1H3,(H,21,22)
InChIKeyPATUZOBUUMVTKI-UHFFFAOYSA-N
MW328.81 g/mol
LogP2.85
Rot. Bonds6

About 2-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid

2-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid (PubChem CID 122043247) has the molecular formula C16H22ClFN2O2 and a molecular weight of 328.81 g/mol. Its IUPAC name is 2-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid
PubChem CID122043247
Molecular FormulaC16H22ClFN2O2
Molecular Weight328.81 g/mol
Exact Mass328.14
IUPAC Name2-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CCN(Cc2cc(F)cc(Cl)c2)CC1
InChIInChI=1S/C16H22ClFN2O2/c1-2-20(11-16(21)22)15-3-5-19(6-4-15)10-12-7-13(17)9-14(18)8-12/h7-9,15H,2-6,10-11H2,1H3,(H,21,22)
InChIKeyPATUZOBUUMVTKI-UHFFFAOYSA-N
XLogP2.85
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.81
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122043079
2-[ethyl-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122043091
2-[ethyl-[1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidin-4-yl]amino]acetic acid
CID 122043129
2-[ethyl-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122043217
2-[ethyl-[1-[[4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]amino]acetic acid
CID 122043070
N,N-diethyl-1-[(4-fluorophenyl)methyl]piperidin-4-amine
CID 168961754
2-[ethyl-[1-[(3-propoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122043103
2-[ethyl-[1-[2-(4-propan-2-ylphenyl)ethyl]piperidin-4-yl]amino]acetic acid
CID 122043248
2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548263
3-[(3-chloro-5-fluorophenyl)methyl-cyclopropylamino]propanoic acid
CID 114454911
1-[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]piperidin-4-ol
CID 70775725
2-[[1-[(2-bromo-4-methoxyphenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122043148

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid?
The IUPAC name of 2-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid (CID 122043247) is 2-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CCN(Cc2cc(F)cc(Cl)c2)CC1.
What is the InChIKey of 2-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid?
The InChIKey is PATUZOBUUMVTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2O2/c1-2-20(11-16(21)22)15-3-5-19(6-4-15)10-12-7-13(17)9-14(18)8-12/h7-9,15H,2-6,10-11H2,1H3,(H,21,22).
What are the key properties of 2-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid?
2-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid has a molecular weight of 328.81 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid is sourced from PubChem (CID 122043247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).