2,4-diaminobutanoic acid;2,2,2-trifluoroacetic acid

C6H11F3N2O4 — CID 172696945

IUPAC2,4-diaminobutanoic acid;2,2,2-trifluoroacetic acid
SMILESNCCC(N)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C4H10N2O2.C2HF3O2/c5-2-1-3(6)4(7)8;3-2(4,5)1(6)7/h3H,1-2,5-6H2,(H,7,8);(H,6,7)
InChIKeyCLFPSITWWDYNCQ-UHFFFAOYSA-N
MW232.16 g/mol
LogP-0.62
Rot. Bonds3

About 2,4-diaminobutanoic acid;2,2,2-trifluoroacetic acid

2,4-diaminobutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 172696945) has the molecular formula C6H11F3N2O4 and a molecular weight of 232.16 g/mol. Its IUPAC name is 2,4-diaminobutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,4-diaminobutanoic acid;2,2,2-trifluoroacetic acid
PubChem CID172696945
Molecular FormulaC6H11F3N2O4
Molecular Weight232.16 g/mol
Exact Mass232.07
IUPAC Name2,4-diaminobutanoic acid;2,2,2-trifluoroacetic acid
SMILESNCCC(N)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C4H10N2O2.C2HF3O2/c5-2-1-3(6)4(7)8;3-2(4,5)1(6)7/h3H,1-2,5-6H2,(H,7,8);(H,6,7)
InChIKeyCLFPSITWWDYNCQ-UHFFFAOYSA-N
XLogP-0.62
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.16
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-Diaminobutyric acid
CID 470
L-2,4-Diaminobutyric acid
CID 134490
2,4-Diaminobutyric acid dihydrochloride, (+-)-
CID 2724329
2,4-Diaminobutyric acid, D-
CID 638153
2,4-Diaminobutanoic acid hydrochloride
CID 12430454
L-2,4-Diaminobutyric acid dihydrochloride
CID 2724265
2-Amino-4,4-difluorobutanoic acid hydrochloride
CID 47003332
(2R)-2-amino-4,4-difluorobutanoic acid hydrochloride
CID 87593448
(2S)-2-amino-4,4-difluorobutanoic acid hydrochloride
CID 87593555
2,4-Diamino(3,3,4,4-~2~H_4_)butanoic acid--hydrogen chloride (1/2)
CID 71309400
(s)-2,4-Diaminobutanoic acid hydrochloride
CID 16211440
2,4-Diamino-2-(difluoromethyl)butanoic acid
CID 58963171

Frequently Asked Questions

What is the IUPAC name of 2,4-diaminobutanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,4-diaminobutanoic acid;2,2,2-trifluoroacetic acid (CID 172696945) is 2,4-diaminobutanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,4-diaminobutanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,4-diaminobutanoic acid;2,2,2-trifluoroacetic acid is NCCC(N)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2,4-diaminobutanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is CLFPSITWWDYNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O2.C2HF3O2/c5-2-1-3(6)4(7)8;3-2(4,5)1(6)7/h3H,1-2,5-6H2,(H,7,8);(H,6,7).
What are the key properties of 2,4-diaminobutanoic acid;2,2,2-trifluoroacetic acid?
2,4-diaminobutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 232.16 g/mol, XLogP of -0.62, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diaminobutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172696945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).