2-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-3-yl]acetic acid

C12H19F3N2O3 — CID 115521318

IUPAC2-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(C(=O)NCCCC(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)4-2-5-16-11(20)17-6-1-3-9(8-17)7-10(18)19/h9H,1-8H2,(H,16,20)(H,18,19)
InChIKeySHAUUQGRILQNBG-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.23
Rot. Bonds5

About 2-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-3-yl]acetic acid

2-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-3-yl]acetic acid (PubChem CID 115521318) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 2-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-3-yl]acetic acid
PubChem CID115521318
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name2-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(C(=O)NCCCC(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)4-2-5-16-11(20)17-6-1-3-9(8-17)7-10(18)19/h9H,1-8H2,(H,16,20)(H,18,19)
InChIKeySHAUUQGRILQNBG-UHFFFAOYSA-N
XLogP2.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.23
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

2-[1-(3-methylsulfanylpropylcarbamoyl)piperidin-3-yl]acetic acid
CID 63958153
2-[1-(2,2,3,3-tetrafluoropropylcarbamoyl)piperidin-3-yl]acetic acid
CID 106295133
2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidin-3-yl]acetic acid
CID 106431600
2-[1-[2-(dimethylcarbamoylamino)ethylcarbamoyl]piperidin-3-yl]acetic acid
CID 83113670
2-[1-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]piperidin-3-yl]acetic acid
CID 62978191
2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]acetic acid
CID 94539611
2-[1-[(4-methylcyclohexyl)methylcarbamoyl]piperidin-3-yl]acetic acid
CID 63244628
2-[1-(2-cyclopentylethylcarbamoyl)azetidin-3-yl]acetic acid
CID 64618033
2-[1-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]piperidin-3-yl]acetic acid
CID 62677015
2-[[1-(butylcarbamoyl)piperidin-3-yl]methylamino]acetic acid
CID 106813711
2-[1-(2-prop-2-ynylsulfanylethylcarbamoyl)piperidin-3-yl]acetic acid
CID 106431237
2-[1-(3-cyclopentylpropylcarbamoyl)piperidin-4-yl]acetic acid
CID 106005309

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-3-yl]acetic acid (CID 115521318) is 2-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-3-yl]acetic acid is O=C(O)CC1CCCN(C(=O)NCCCC(F)(F)F)C1.
What is the InChIKey of 2-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-3-yl]acetic acid?
The InChIKey is SHAUUQGRILQNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c13-12(14,15)4-2-5-16-11(20)17-6-1-3-9(8-17)7-10(18)19/h9H,1-8H2,(H,16,20)(H,18,19).
What are the key properties of 2-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-3-yl]acetic acid?
2-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-3-yl]acetic acid has a molecular weight of 296.29 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 115521318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).