3-[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-3-yl]butanoic acid

C16H21ClFNO2 — CID 114454980

IUPAC3-[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(Cc2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C16H21ClFNO2/c1-11(5-16(20)21)13-3-2-4-19(10-13)9-12-6-14(17)8-15(18)7-12/h6-8,11,13H,2-5,9-10H2,1H3,(H,20,21)
InChIKeyMQECZWMJLFNACJ-UHFFFAOYSA-N
MW313.80 g/mol
LogP3.80
Rot. Bonds5

About 3-[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-3-yl]butanoic acid

3-[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-3-yl]butanoic acid (PubChem CID 114454980) has the molecular formula C16H21ClFNO2 and a molecular weight of 313.80 g/mol. Its IUPAC name is 3-[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-3-yl]butanoic acid
PubChem CID114454980
Molecular FormulaC16H21ClFNO2
Molecular Weight313.80 g/mol
Exact Mass313.12
IUPAC Name3-[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(Cc2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C16H21ClFNO2/c1-11(5-16(20)21)13-3-2-4-19(10-13)9-12-6-14(17)8-15(18)7-12/h6-8,11,13H,2-5,9-10H2,1H3,(H,20,21)
InChIKeyMQECZWMJLFNACJ-UHFFFAOYSA-N
XLogP3.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.80
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-[(3-fluoro-4-hydroxyphenyl)methyl]piperidin-3-yl]butanoic acid
CID 107693829
3-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]butanoic acid
CID 81048636
3-[1-[(3-bromophenyl)methyl]piperidin-3-yl]butanoic acid
CID 81046962
3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-3-yl]butanoic acid
CID 81046459
3-[1-[(5-chlorothiadiazol-4-yl)methyl]piperidin-3-yl]butanoic acid
CID 81046878
3-[1-[1-(4-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid
CID 81048429
3-[1-(2-pyrazol-1-ylethyl)piperidin-3-yl]butanoic acid
CID 81046095
3-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]butanoic acid
CID 81046675
3-(1-nonylpiperidin-3-yl)butanoic acid
CID 81047349
2-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
CID 83199311
2-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-(methylamino)acetic acid
CID 83982815
2-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122043247

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-3-yl]butanoic acid?
The IUPAC name of 3-[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-3-yl]butanoic acid (CID 114454980) is 3-[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-3-yl]butanoic acid.
What is the SMILES notation for 3-[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-3-yl]butanoic acid?
The canonical SMILES for 3-[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-3-yl]butanoic acid is CC(CC(=O)O)C1CCCN(Cc2cc(F)cc(Cl)c2)C1.
What is the InChIKey of 3-[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-3-yl]butanoic acid?
The InChIKey is MQECZWMJLFNACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO2/c1-11(5-16(20)21)13-3-2-4-19(10-13)9-12-6-14(17)8-15(18)7-12/h6-8,11,13H,2-5,9-10H2,1H3,(H,20,21).
What are the key properties of 3-[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-3-yl]butanoic acid?
3-[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-3-yl]butanoic acid has a molecular weight of 313.80 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-3-yl]butanoic acid is sourced from PubChem (CID 114454980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).