1-(1,3,2-dioxaborol-2-yl)butan-1-amine;2,2,2-trifluoroacetic acid

C8H13BF3NO4 — CID 175893116

IUPAC1-(1,3,2-dioxaborol-2-yl)butan-1-amine;2,2,2-trifluoroacetic acid
SMILESCCCC(N)B1OC=CO1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H12BNO2.C2HF3O2/c1-2-3-6(8)7-9-4-5-10-7;3-2(4,5)1(6)7/h4-6H,2-3,8H2,1H3;(H,6,7)
InChIKeyRRLXBKWDWNVSQC-UHFFFAOYSA-N
MW255.00 g/mol
LogP1.29
Rot. Bonds3

About 1-(1,3,2-dioxaborol-2-yl)butan-1-amine;2,2,2-trifluoroacetic acid

1-(1,3,2-dioxaborol-2-yl)butan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 175893116) has the molecular formula C8H13BF3NO4 and a molecular weight of 255.00 g/mol. Its IUPAC name is 1-(1,3,2-dioxaborol-2-yl)butan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(1,3,2-dioxaborol-2-yl)butan-1-amine;2,2,2-trifluoroacetic acid
PubChem CID175893116
Molecular FormulaC8H13BF3NO4
Molecular Weight255.00 g/mol
Exact Mass255.09
IUPAC Name1-(1,3,2-dioxaborol-2-yl)butan-1-amine;2,2,2-trifluoroacetic acid
SMILESCCCC(N)B1OC=CO1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H12BNO2.C2HF3O2/c1-2-3-6(8)7-9-4-5-10-7;3-2(4,5)1(6)7/h4-6H,2-3,8H2,1H3;(H,6,7)
InChIKeyRRLXBKWDWNVSQC-UHFFFAOYSA-N
XLogP1.29
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.00
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 154996434
butane;guanidine;2,2,2-trifluoroacetic acid
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CID 161039566
(2R)-2-aminobutanamide;2,2,2-trifluoroacetic acid
CID 134211723
2-amino-3-heptan-4-ylsulfonylpropanamide;2,2,2-trifluoroacetic acid
CID 87783313
ethylazanide;2,2,2-trifluoroacetic acid
CID 158033320
ethanol;2,2,2-trifluoroacetic acid;hydrate
CID 18377865
methyl (2S)-2-aminooctanoate;2,2,2-trifluoroacetic acid
CID 25131812
butanoic acid;2,2,2-trifluoroacetic acid
CID 22460941
2-amino-3-methyl-2-(trifluoromethyl)hexanoic acid
CID 107887883
nonan-3-ol;2,2,2-trifluoroacetic acid
CID 175151448
3-N,3-N-dimethylbutane-1,3-diamine;bis(2,2,2-trifluoroacetic acid)
CID 171932253

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,2-dioxaborol-2-yl)butan-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(1,3,2-dioxaborol-2-yl)butan-1-amine;2,2,2-trifluoroacetic acid (CID 175893116) is 1-(1,3,2-dioxaborol-2-yl)butan-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(1,3,2-dioxaborol-2-yl)butan-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(1,3,2-dioxaborol-2-yl)butan-1-amine;2,2,2-trifluoroacetic acid is CCCC(N)B1OC=CO1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(1,3,2-dioxaborol-2-yl)butan-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is RRLXBKWDWNVSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BNO2.C2HF3O2/c1-2-3-6(8)7-9-4-5-10-7;3-2(4,5)1(6)7/h4-6H,2-3,8H2,1H3;(H,6,7).
What are the key properties of 1-(1,3,2-dioxaborol-2-yl)butan-1-amine;2,2,2-trifluoroacetic acid?
1-(1,3,2-dioxaborol-2-yl)butan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 255.00 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,2-dioxaborol-2-yl)butan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175893116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).