3-[(4,4-difluoropiperidine-1-carbonyl)-methylamino]-4,4,4-trifluorobutanoic acid

C11H15F5N2O3 — CID 167861451

IUPAC3-[(4,4-difluoropiperidine-1-carbonyl)-methylamino]-4,4,4-trifluorobutanoic acid
SMILESCN(C(=O)N1CCC(F)(F)CC1)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C11H15F5N2O3/c1-17(7(6-8(19)20)11(14,15)16)9(21)18-4-2-10(12,13)3-5-18/h7H,2-6H2,1H3,(H,19,20)
InChIKeyPEVPGUCSMMGMHL-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.17
Rot. Bonds3

About 3-[(4,4-difluoropiperidine-1-carbonyl)-methylamino]-4,4,4-trifluorobutanoic acid

3-[(4,4-difluoropiperidine-1-carbonyl)-methylamino]-4,4,4-trifluorobutanoic acid (PubChem CID 167861451) has the molecular formula C11H15F5N2O3 and a molecular weight of 318.24 g/mol. Its IUPAC name is 3-[(4,4-difluoropiperidine-1-carbonyl)-methylamino]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-[(4,4-difluoropiperidine-1-carbonyl)-methylamino]-4,4,4-trifluorobutanoic acid
PubChem CID167861451
Molecular FormulaC11H15F5N2O3
Molecular Weight318.24 g/mol
Exact Mass318.10
IUPAC Name3-[(4,4-difluoropiperidine-1-carbonyl)-methylamino]-4,4,4-trifluorobutanoic acid
SMILESCN(C(=O)N1CCC(F)(F)CC1)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C11H15F5N2O3/c1-17(7(6-8(19)20)11(14,15)16)9(21)18-4-2-10(12,13)3-5-18/h7H,2-6H2,1H3,(H,19,20)
InChIKeyPEVPGUCSMMGMHL-UHFFFAOYSA-N
XLogP2.17
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-difluoropiperidine-1-carbonyl)-methylamino]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-[(4,4-difluoropiperidine-1-carbonyl)-methylamino]-4,4,4-trifluorobutanoic acid (CID 167861451) is 3-[(4,4-difluoropiperidine-1-carbonyl)-methylamino]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-[(4,4-difluoropiperidine-1-carbonyl)-methylamino]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-[(4,4-difluoropiperidine-1-carbonyl)-methylamino]-4,4,4-trifluorobutanoic acid is CN(C(=O)N1CCC(F)(F)CC1)C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 3-[(4,4-difluoropiperidine-1-carbonyl)-methylamino]-4,4,4-trifluorobutanoic acid?
The InChIKey is PEVPGUCSMMGMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F5N2O3/c1-17(7(6-8(19)20)11(14,15)16)9(21)18-4-2-10(12,13)3-5-18/h7H,2-6H2,1H3,(H,19,20).
What are the key properties of 3-[(4,4-difluoropiperidine-1-carbonyl)-methylamino]-4,4,4-trifluorobutanoic acid?
3-[(4,4-difluoropiperidine-1-carbonyl)-methylamino]-4,4,4-trifluorobutanoic acid has a molecular weight of 318.24 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-difluoropiperidine-1-carbonyl)-methylamino]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 167861451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).