3-methyl-4-(4,4,4-trifluorobutanoylamino)butanoic acid

C9H14F3NO3 — CID 81064102

IUPAC3-methyl-4-(4,4,4-trifluorobutanoylamino)butanoic acid
SMILESCC(CNC(=O)CCC(F)(F)F)CC(=O)O
InChIInChI=1S/C9H14F3NO3/c1-6(4-8(15)16)5-13-7(14)2-3-9(10,11)12/h6H,2-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyPPFQJYZLDYIRIZ-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.56
Rot. Bonds6

About 3-methyl-4-(4,4,4-trifluorobutanoylamino)butanoic acid

3-methyl-4-(4,4,4-trifluorobutanoylamino)butanoic acid (PubChem CID 81064102) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 3-methyl-4-(4,4,4-trifluorobutanoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-(4,4,4-trifluorobutanoylamino)butanoic acid
PubChem CID81064102
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name3-methyl-4-(4,4,4-trifluorobutanoylamino)butanoic acid
SMILESCC(CNC(=O)CCC(F)(F)F)CC(=O)O
InChIInChI=1S/C9H14F3NO3/c1-6(4-8(15)16)5-13-7(14)2-3-9(10,11)12/h6H,2-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyPPFQJYZLDYIRIZ-UHFFFAOYSA-N
XLogP1.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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4-(3,3,3-Trifluoropropanoylamino)butanoic acid
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N-(cyclopropylmethyl)propanamide;2,2,2-trifluoroacetic acid
CID 21094635
4-Oxo-4-(2,2,2-trifluoroethylamino)butanoic acid
CID 43396595
(2R,3R)-2,3-dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid
CID 57572649
3-[3-Carboxypropyl(methyl)amino]propyl-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
CID 58587444
4-[(2,2-Difluoro-4-methylpentanoyl)amino]butanoic acid
CID 59459026
4-(4,4,4-Trifluorobutanoylamino)butanoic acid
CID 65711694
CID 71405230
CID 71405230
2,3-Dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid
CID 76569348

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4,4,4-trifluorobutanoylamino)butanoic acid?
The IUPAC name of 3-methyl-4-(4,4,4-trifluorobutanoylamino)butanoic acid (CID 81064102) is 3-methyl-4-(4,4,4-trifluorobutanoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-4-(4,4,4-trifluorobutanoylamino)butanoic acid?
The canonical SMILES for 3-methyl-4-(4,4,4-trifluorobutanoylamino)butanoic acid is CC(CNC(=O)CCC(F)(F)F)CC(=O)O.
What is the InChIKey of 3-methyl-4-(4,4,4-trifluorobutanoylamino)butanoic acid?
The InChIKey is PPFQJYZLDYIRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-6(4-8(15)16)5-13-7(14)2-3-9(10,11)12/h6H,2-5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-methyl-4-(4,4,4-trifluorobutanoylamino)butanoic acid?
3-methyl-4-(4,4,4-trifluorobutanoylamino)butanoic acid has a molecular weight of 241.21 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4,4,4-trifluorobutanoylamino)butanoic acid is sourced from PubChem (CID 81064102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).