CID 171612017

C8H7BBrFNO — CID 171612017

IUPAC—
SMILESO=C[B]NCc1ccc(Br)c(F)c1
InChIInChI=1S/C8H7BBrFNO/c10-7-2-1-6(3-8(7)11)4-12-9-5-13/h1-3,5,12H,4H2
InChIKeyHLSJEYHXTGJXIB-UHFFFAOYSA-N
MW242.86 g/mol
LogP1.49
Rot. Bonds4

About CID 171612017

CID 171612017 (PubChem CID 171612017) has the molecular formula C8H7BBrFNO and a molecular weight of 242.86 g/mol.

Molecular Properties

Compound NameCID 171612017
PubChem CID171612017
Molecular FormulaC8H7BBrFNO
Molecular Weight242.86 g/mol
Exact Mass241.98
IUPAC Name—
SMILESO=C[B]NCc1ccc(Br)c(F)c1
InChIInChI=1S/C8H7BBrFNO/c10-7-2-1-6(3-8(7)11)4-12-9-5-13/h1-3,5,12H,4H2
InChIKeyHLSJEYHXTGJXIB-UHFFFAOYSA-N
XLogP1.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.86
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-fluorophenyl)methanamine
CID 78981347
N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfinylethanamine
CID 115702492
N-[(4-bromo-3-fluorophenyl)methyl]-3,5-dimethylaniline
CID 81436699
N-[(4-bromo-3-fluorophenyl)methyl]-2,3-dimethylbutan-1-amine
CID 81436285
3-[(4-bromo-3-fluorophenyl)methylamino]propanenitrile
CID 81436799
N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-chlorophenyl)methanamine
CID 78981330
N-[(4-bromo-3-fluorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 81002298
N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115702494
N-[(4-bromo-3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 115924514
3-amino-N-[(4-bromo-3-fluorophenyl)methyl]propanamide
CID 119307685
N-[(4-bromo-3-fluorophenyl)methyl]hexan-1-amine
CID 81436257
N-[(4-bromo-3-fluorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 115702697

Frequently Asked Questions

What is the IUPAC name of CID 171612017?
The IUPAC name of CID 171612017 (CID 171612017) is not available.
What is the SMILES notation for CID 171612017?
The canonical SMILES for CID 171612017 is O=C[B]NCc1ccc(Br)c(F)c1.
What is the InChIKey of CID 171612017?
The InChIKey is HLSJEYHXTGJXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BBrFNO/c10-7-2-1-6(3-8(7)11)4-12-9-5-13/h1-3,5,12H,4H2.
What are the key properties of CID 171612017?
CID 171612017 has a molecular weight of 242.86 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171612017 is sourced from PubChem (CID 171612017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).