CID 163635916

C9H8BF2NO2 — CID 163635916

IUPAC—
SMILES[B]c1ccc(CC(N)C(=O)O)c(F)c1F
InChIInChI=1S/C9H8BF2NO2/c10-5-2-1-4(7(11)8(5)12)3-6(13)9(14)15/h1-2,6H,3,13H2,(H,14,15)
InChIKeyAWQWIXUKJZWHAM-UHFFFAOYSA-N
MW210.98 g/mol
LogP-0.29
Rot. Bonds3

About CID 163635916

CID 163635916 (PubChem CID 163635916) has the molecular formula C9H8BF2NO2 and a molecular weight of 210.98 g/mol.

Molecular Properties

Compound NameCID 163635916
PubChem CID163635916
Molecular FormulaC9H8BF2NO2
Molecular Weight210.98 g/mol
Exact Mass211.06
IUPAC Name—
SMILES[B]c1ccc(CC(N)C(=O)O)c(F)c1F
InChIInChI=1S/C9H8BF2NO2/c10-5-2-1-4(7(11)8(5)12)3-6(13)9(14)15/h1-2,6H,3,13H2,(H,14,15)
InChIKeyAWQWIXUKJZWHAM-UHFFFAOYSA-N
XLogP-0.29
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.98
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(2,4-difluoro-3-iodophenyl)propanoic acid
CID 90411427
2-amino-3-(2-fluoro-4-hydroxy-3-methylsulfanylphenyl)propanoic acid
CID 117364576
2-amino-3-(2-bromo-4-chloro-3-fluorophenyl)propanoic acid
CID 117477835
(2R)-2-amino-3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 103852447
(2S)-2-amino-3-(2-fluorophenyl)propanoic acid
CID 716319
bis(2-amino-3-(2-fluorophenyl)propanoic acid);hydrate
CID 78291296
2-amino-3-(2-ethyl-3-fluoro-4-hydroxyphenyl)propanoic acid
CID 155926335
(2R)-2-amino-3-(2,6-difluoro-3-pyridinyl)propanoic acid;dihydrochloride
CID 162344224
2-amino-3-[2-(fluoromethyl)phenyl]propanoic acid
CID 18439515
2-amino-3-(5-(18F)fluoro-2-methoxyphenyl)propanoic acid
CID 146168544
2-amino-3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)propanoic acid;hydrochloride
CID 136574243
2-amino-3-(4-borono-2-fluorophenyl)propanoic acid
CID 10092781

Frequently Asked Questions

What is the IUPAC name of CID 163635916?
The IUPAC name of CID 163635916 (CID 163635916) is not available.
What is the SMILES notation for CID 163635916?
The canonical SMILES for CID 163635916 is [B]c1ccc(CC(N)C(=O)O)c(F)c1F.
What is the InChIKey of CID 163635916?
The InChIKey is AWQWIXUKJZWHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BF2NO2/c10-5-2-1-4(7(11)8(5)12)3-6(13)9(14)15/h1-2,6H,3,13H2,(H,14,15).
What are the key properties of CID 163635916?
CID 163635916 has a molecular weight of 210.98 g/mol, XLogP of -0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163635916 is sourced from PubChem (CID 163635916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).