4-[bis(trifluoromethyl)amino]butanoic acid

C6H7F6NO2 — CID 58019348

IUPAC4-[bis(trifluoromethyl)amino]butanoic acid
SMILESO=C(O)CCCN(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H7F6NO2/c7-5(8,9)13(6(10,11)12)3-1-2-4(14)15/h1-3H2,(H,14,15)
InChIKeyBXFWZOQECGEWCD-UHFFFAOYSA-N
MW239.11 g/mol
LogP2.19
Rot. Bonds4

About 4-[bis(trifluoromethyl)amino]butanoic acid

4-[bis(trifluoromethyl)amino]butanoic acid (PubChem CID 58019348) has the molecular formula C6H7F6NO2 and a molecular weight of 239.11 g/mol. Its IUPAC name is 4-[bis(trifluoromethyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[bis(trifluoromethyl)amino]butanoic acid
PubChem CID58019348
Molecular FormulaC6H7F6NO2
Molecular Weight239.11 g/mol
Exact Mass239.04
IUPAC Name4-[bis(trifluoromethyl)amino]butanoic acid
SMILESO=C(O)CCCN(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H7F6NO2/c7-5(8,9)13(6(10,11)12)3-1-2-4(14)15/h1-3H2,(H,14,15)
InChIKeyBXFWZOQECGEWCD-UHFFFAOYSA-N
XLogP2.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.11
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-((Dimethylamino)methyl)-4,4-difluorobutanoic acid hydrochloride
CID 155819878
4-(Dimethylamino)-2-fluorobutanoic acid
CID 84020804
3-Carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetate
CID 87558206
3-Carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetic acid
CID 87559216
(2R)-4-(dimethylamino)-2-fluorobutanoic acid
CID 124151568
(2S)-4-(dimethylamino)-2-fluorobutanoic acid
CID 124151594
4-(3,3-Difluoroazetidin-1-yl)butanoic acid
CID 132236526
4-(Dimethylamino)-2,2-difluorobutanoic acid
CID 165632326
4-(Dimethylamino)-2,2-difluorobutanoic acid;hydrochloride
CID 168160617
4-[Bis(2-fluoroethyl)amino]butanoic acid
CID 179070475
4-[Methyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 60892736
4-[2,2-Difluoroethyl(methyl)amino]butanoic acid
CID 61601420

Frequently Asked Questions

What is the IUPAC name of 4-[bis(trifluoromethyl)amino]butanoic acid?
The IUPAC name of 4-[bis(trifluoromethyl)amino]butanoic acid (CID 58019348) is 4-[bis(trifluoromethyl)amino]butanoic acid.
What is the SMILES notation for 4-[bis(trifluoromethyl)amino]butanoic acid?
The canonical SMILES for 4-[bis(trifluoromethyl)amino]butanoic acid is O=C(O)CCCN(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-[bis(trifluoromethyl)amino]butanoic acid?
The InChIKey is BXFWZOQECGEWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F6NO2/c7-5(8,9)13(6(10,11)12)3-1-2-4(14)15/h1-3H2,(H,14,15).
What are the key properties of 4-[bis(trifluoromethyl)amino]butanoic acid?
4-[bis(trifluoromethyl)amino]butanoic acid has a molecular weight of 239.11 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(trifluoromethyl)amino]butanoic acid is sourced from PubChem (CID 58019348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).