2-[4-(fluoromethyl)-4-methylpiperidin-1-yl]butanoic acid

C11H20FNO2 — CID 121203157

IUPAC2-[4-(fluoromethyl)-4-methylpiperidin-1-yl]butanoic acid
SMILESCCC(C(=O)O)N1CCC(C)(CF)CC1
InChIInChI=1S/C11H20FNO2/c1-3-9(10(14)15)13-6-4-11(2,8-12)5-7-13/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyRPSUHCXLABFALN-UHFFFAOYSA-N
MW217.28 g/mol
LogP1.92
Rot. Bonds4

About 2-[4-(fluoromethyl)-4-methylpiperidin-1-yl]butanoic acid

2-[4-(fluoromethyl)-4-methylpiperidin-1-yl]butanoic acid (PubChem CID 121203157) has the molecular formula C11H20FNO2 and a molecular weight of 217.28 g/mol. Its IUPAC name is 2-[4-(fluoromethyl)-4-methylpiperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[4-(fluoromethyl)-4-methylpiperidin-1-yl]butanoic acid
PubChem CID121203157
Molecular FormulaC11H20FNO2
Molecular Weight217.28 g/mol
Exact Mass217.15
IUPAC Name2-[4-(fluoromethyl)-4-methylpiperidin-1-yl]butanoic acid
SMILESCCC(C(=O)O)N1CCC(C)(CF)CC1
InChIInChI=1S/C11H20FNO2/c1-3-9(10(14)15)13-6-4-11(2,8-12)5-7-13/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyRPSUHCXLABFALN-UHFFFAOYSA-N
XLogP1.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.28
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(azocan-1-yl)butanoic acid
CID 43808973
2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid
CID 121203240
(2S)-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid
CID 129429634
(2R)-2-piperazin-1-ylbutanoic acid
CID 7200835
2-[4-(1-hydroxyethyl)piperidin-1-yl]butanoic acid
CID 103519870
2-(4-aminopiperidin-1-yl)butanoic acid;hydrochloride
CID 138695310
(2R)-2-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]propanoic acid
CID 129491011
2-(1,4-diazepan-1-yl)butanoic acid
CID 60992815
2-(3,3-dimethylpyrrolidin-1-yl)pentanoic acid
CID 83048784
3-(fluoromethyl)-3-methyl-1-propan-2-ylpyrrolidine
CID 167200051
(2R)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]butanoic acid
CID 129495739
(2S)-2-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]butanoic acid
CID 129494733

Frequently Asked Questions

What is the IUPAC name of 2-[4-(fluoromethyl)-4-methylpiperidin-1-yl]butanoic acid?
The IUPAC name of 2-[4-(fluoromethyl)-4-methylpiperidin-1-yl]butanoic acid (CID 121203157) is 2-[4-(fluoromethyl)-4-methylpiperidin-1-yl]butanoic acid.
What is the SMILES notation for 2-[4-(fluoromethyl)-4-methylpiperidin-1-yl]butanoic acid?
The canonical SMILES for 2-[4-(fluoromethyl)-4-methylpiperidin-1-yl]butanoic acid is CCC(C(=O)O)N1CCC(C)(CF)CC1.
What is the InChIKey of 2-[4-(fluoromethyl)-4-methylpiperidin-1-yl]butanoic acid?
The InChIKey is RPSUHCXLABFALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20FNO2/c1-3-9(10(14)15)13-6-4-11(2,8-12)5-7-13/h9H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 2-[4-(fluoromethyl)-4-methylpiperidin-1-yl]butanoic acid?
2-[4-(fluoromethyl)-4-methylpiperidin-1-yl]butanoic acid has a molecular weight of 217.28 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(fluoromethyl)-4-methylpiperidin-1-yl]butanoic acid is sourced from PubChem (CID 121203157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).