4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid

C10H16F3NO3 — CID 54875519

IUPAC4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
SMILESCCCCN(CC(F)(F)F)C(=O)CCC(=O)O
InChIInChI=1S/C10H16F3NO3/c1-2-3-6-14(7-10(11,12)13)8(15)4-5-9(16)17/h2-7H2,1H3,(H,16,17)
InChIKeyPMGONHDGWCEGFC-UHFFFAOYSA-N
MW255.24 g/mol
LogP2.04
Rot. Bonds7

About 4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid

4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid (PubChem CID 54875519) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is 4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
PubChem CID54875519
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Name4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
SMILESCCCCN(CC(F)(F)F)C(=O)CCC(=O)O
InChIInChI=1S/C10H16F3NO3/c1-2-3-6-14(7-10(11,12)13)8(15)4-5-9(16)17/h2-7H2,1H3,(H,16,17)
InChIKeyPMGONHDGWCEGFC-UHFFFAOYSA-N
XLogP2.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(Diethylamino)-4-oxobutanoic acid
CID 15205
3-(Dipropylcarbamoyl)propanoic acid
CID 16772313
3-[Methyl(propan-2-yl)carbamoyl]propanoic acid
CID 16787139
2,2-Dimethyl-4-[methyl(trifluoroacetyl)amino]butanoic acid
CID 91716739
4-Oxo-4-(3,3,4,4-tetrafluoro-1-azacyclooct-5-yn-1-yl)butanoic acid
CID 89528395
4-Oxo-4-(3,3,6,6-tetrafluoro-1-azacyclooct-4-yn-1-yl)butanoic acid
CID 89528397
Tert-butyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate
CID 106707273
4-(3,3-Difluoropyrrolidin-1-yl)-4-oxobutanoic acid
CID 116991710
4-Oxo-4-(3,6,6-trifluoro-3-methyl-1-azacyclooct-4-yn-1-yl)butanoic acid
CID 118886411
4-(3,3,4,4,5,5-Hexafluoropiperidin-1-yl)-4-oxobutanoic acid
CID 176004818
4-(Dibutylamino)-4-oxobutanoic acid
CID 3380456
4-[Methyl(3,3,3-trifluoropropanoyl)amino]butanoic acid
CID 43151856

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid (CID 54875519) is 4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid is CCCCN(CC(F)(F)F)C(=O)CCC(=O)O.
What is the InChIKey of 4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid?
The InChIKey is PMGONHDGWCEGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-2-3-6-14(7-10(11,12)13)8(15)4-5-9(16)17/h2-7H2,1H3,(H,16,17).
What are the key properties of 4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid?
4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid has a molecular weight of 255.24 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 54875519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).