2-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid

C14H17ClFNO3 — CID 65065469

IUPAC2-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(Cc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C14H17ClFNO3/c15-12-2-1-10(7-13(12)16)8-17-5-3-11(4-6-17)20-9-14(18)19/h1-2,7,11H,3-6,8-9H2,(H,18,19)
InChIKeyBFULYNKYSXTNDY-UHFFFAOYSA-N
MW301.75 g/mol
LogP2.54
Rot. Bonds5

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

2-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid (PubChem CID 65065469) has the molecular formula C14H17ClFNO3 and a molecular weight of 301.75 g/mol. Its IUPAC name is 2-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid
PubChem CID65065469
Molecular FormulaC14H17ClFNO3
Molecular Weight301.75 g/mol
Exact Mass301.09
IUPAC Name2-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(Cc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C14H17ClFNO3/c15-12-2-1-10(7-13(12)16)8-17-5-3-11(4-6-17)20-9-14(18)19/h1-2,7,11H,3-6,8-9H2,(H,18,19)
InChIKeyBFULYNKYSXTNDY-UHFFFAOYSA-N
XLogP2.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 81441772
2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]oxyacetic acid
CID 65065662
3-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 83233579
2-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]oxyacetic acid
CID 167751876
1-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)piperidine
CID 107887383
2-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 65065761
3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 63903233
3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 106818963
[2-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 25381931
2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 65065574
2-(2,5-dichlorophenoxy)-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]acetamide
CID 60550321
methyl 4-[(4-ethoxypiperidin-1-yl)methyl]-2-fluorobenzoate
CID 103749261

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid (CID 65065469) is 2-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid is O=C(O)COC1CCN(Cc2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of 2-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid?
The InChIKey is BFULYNKYSXTNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO3/c15-12-2-1-10(7-13(12)16)8-17-5-3-11(4-6-17)20-9-14(18)19/h1-2,7,11H,3-6,8-9H2,(H,18,19).
What are the key properties of 2-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid?
2-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid has a molecular weight of 301.75 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 65065469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).