[1-amino-2-(3,4-dihydroxyphenyl)ethyl]-trifluoroboranuide

C8H10BF3NO2- — CID 159192961

IUPAC[1-amino-2-(3,4-dihydroxyphenyl)ethyl]-trifluoroboranuide
SMILESNC(Cc1ccc(O)c(O)c1)[B-](F)(F)F
InChIInChI=1S/C8H10BF3NO2/c10-9(11,12)8(13)4-5-1-2-6(14)7(15)3-5/h1-3,8,14-15H,4,13H2/q-1
InChIKeyMPKBVAJEOVBXRV-UHFFFAOYSA-N
MW219.98 g/mol
LogP1.35
Rot. Bonds3

About [1-amino-2-(3,4-dihydroxyphenyl)ethyl]-trifluoroboranuide

[1-amino-2-(3,4-dihydroxyphenyl)ethyl]-trifluoroboranuide (PubChem CID 159192961) has the molecular formula C8H10BF3NO2- and a molecular weight of 219.98 g/mol. Its IUPAC name is [1-amino-2-(3,4-dihydroxyphenyl)ethyl]-trifluoroboranuide.

Molecular Properties

Compound Name[1-amino-2-(3,4-dihydroxyphenyl)ethyl]-trifluoroboranuide
PubChem CID159192961
Molecular FormulaC8H10BF3NO2-
Molecular Weight219.98 g/mol
Exact Mass220.08
IUPAC Name[1-amino-2-(3,4-dihydroxyphenyl)ethyl]-trifluoroboranuide
SMILESNC(Cc1ccc(O)c(O)c1)[B-](F)(F)F
InChIInChI=1S/C8H10BF3NO2/c10-9(11,12)8(13)4-5-1-2-6(14)7(15)3-5/h1-3,8,14-15H,4,13H2/q-1
InChIKeyMPKBVAJEOVBXRV-UHFFFAOYSA-N
XLogP1.35
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.98
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-(2-amino-2-hydroxyethyl)benzene-1,2-diol;hydrobromide
CID 69301121
4-(2-aminopropyl)benzene-1,2-diol;ethane
CID 169229376
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
4-(2-amino-3-hydroxypropyl)benzene-1,2-diol;hydrochloride
CID 170891857
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714
4-[(3R)-2-amino-3-hydroxybutyl]benzene-1,2-diol
CID 163849778
4-[(2S)-2-hydroxybutyl]benzene-1,2-diol
CID 130427556
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
CID 175932180
CID 175932180
2-amino-3-(3,4-dihydroxyphenyl)(114C)propanoic acid
CID 102602062
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860

Frequently Asked Questions

What is the IUPAC name of [1-amino-2-(3,4-dihydroxyphenyl)ethyl]-trifluoroboranuide?
The IUPAC name of [1-amino-2-(3,4-dihydroxyphenyl)ethyl]-trifluoroboranuide (CID 159192961) is [1-amino-2-(3,4-dihydroxyphenyl)ethyl]-trifluoroboranuide.
What is the SMILES notation for [1-amino-2-(3,4-dihydroxyphenyl)ethyl]-trifluoroboranuide?
The canonical SMILES for [1-amino-2-(3,4-dihydroxyphenyl)ethyl]-trifluoroboranuide is NC(Cc1ccc(O)c(O)c1)[B-](F)(F)F.
What is the InChIKey of [1-amino-2-(3,4-dihydroxyphenyl)ethyl]-trifluoroboranuide?
The InChIKey is MPKBVAJEOVBXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BF3NO2/c10-9(11,12)8(13)4-5-1-2-6(14)7(15)3-5/h1-3,8,14-15H,4,13H2/q-1.
What are the key properties of [1-amino-2-(3,4-dihydroxyphenyl)ethyl]-trifluoroboranuide?
[1-amino-2-(3,4-dihydroxyphenyl)ethyl]-trifluoroboranuide has a molecular weight of 219.98 g/mol, XLogP of 1.35, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-(3,4-dihydroxyphenyl)ethyl]-trifluoroboranuide is sourced from PubChem (CID 159192961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).