4-[(4,4,4-trifluorobutanoylamino)methyl]oxane-4-carboxylic acid

C11H16F3NO4 — CID 115438425

IUPAC4-[(4,4,4-trifluorobutanoylamino)methyl]oxane-4-carboxylic acid
SMILESO=C(CCC(F)(F)F)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C11H16F3NO4/c12-11(13,14)2-1-8(16)15-7-10(9(17)18)3-5-19-6-4-10/h1-7H2,(H,15,16)(H,17,18)
InChIKeyIPXUXBDMCDPFAO-UHFFFAOYSA-N
MW283.25 g/mol
LogP1.33
Rot. Bonds5

About 4-[(4,4,4-trifluorobutanoylamino)methyl]oxane-4-carboxylic acid

4-[(4,4,4-trifluorobutanoylamino)methyl]oxane-4-carboxylic acid (PubChem CID 115438425) has the molecular formula C11H16F3NO4 and a molecular weight of 283.25 g/mol. Its IUPAC name is 4-[(4,4,4-trifluorobutanoylamino)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(4,4,4-trifluorobutanoylamino)methyl]oxane-4-carboxylic acid
PubChem CID115438425
Molecular FormulaC11H16F3NO4
Molecular Weight283.25 g/mol
Exact Mass283.10
IUPAC Name4-[(4,4,4-trifluorobutanoylamino)methyl]oxane-4-carboxylic acid
SMILESO=C(CCC(F)(F)F)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C11H16F3NO4/c12-11(13,14)2-1-8(16)15-7-10(9(17)18)3-5-19-6-4-10/h1-7H2,(H,15,16)(H,17,18)
InChIKeyIPXUXBDMCDPFAO-UHFFFAOYSA-N
XLogP1.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4,4,4-trifluorobutanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 115445234
4-[[(4-amino-4-methylpentanoyl)amino]methyl]oxane-4-carboxylic acid
CID 115439832
4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440293
4-[(propanoylamino)methyl]oxane-4-carboxylic acid
CID 115438294
4,4,4-trifluoro-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide
CID 90604934
4-[(3-phenylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid
CID 120542743
4-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440480
4-[[3-(triazol-1-yl)propanoylamino]methyl]oxane-4-carboxylic acid
CID 115438215
4-[(2,2-dimethylpropylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440388
4-[(3-methylhexanoylamino)methyl]oxane-4-carboxylic acid
CID 120542139
4-[[(2-anilinoacetyl)amino]methyl]oxane-4-carboxylic acid
CID 115439975
4-[[3-(3-bromophenyl)propanoylamino]methyl]oxane-4-carboxylic acid
CID 120543231

Frequently Asked Questions

What is the IUPAC name of 4-[(4,4,4-trifluorobutanoylamino)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(4,4,4-trifluorobutanoylamino)methyl]oxane-4-carboxylic acid (CID 115438425) is 4-[(4,4,4-trifluorobutanoylamino)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(4,4,4-trifluorobutanoylamino)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(4,4,4-trifluorobutanoylamino)methyl]oxane-4-carboxylic acid is O=C(CCC(F)(F)F)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(4,4,4-trifluorobutanoylamino)methyl]oxane-4-carboxylic acid?
The InChIKey is IPXUXBDMCDPFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO4/c12-11(13,14)2-1-8(16)15-7-10(9(17)18)3-5-19-6-4-10/h1-7H2,(H,15,16)(H,17,18).
What are the key properties of 4-[(4,4,4-trifluorobutanoylamino)methyl]oxane-4-carboxylic acid?
4-[(4,4,4-trifluorobutanoylamino)methyl]oxane-4-carboxylic acid has a molecular weight of 283.25 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4,4-trifluorobutanoylamino)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115438425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).