CID 171543141

C12H19BFNO — CID 171543141

IUPAC—
SMILESCOc1ccc(F)cc1.[B]CCCN(C)C
InChIInChI=1S/C7H7FO.C5H12BN/c1-9-7-4-2-6(8)3-5-7;1-7(2)5-3-4-6/h2-5H,1H3;3-5H2,1-2H3
InChIKeyJWKNSLAAJGSWTG-UHFFFAOYSA-N
MW223.10 g/mol
LogP2.36
Rot. Bonds4

About CID 171543141

CID 171543141 (PubChem CID 171543141) has the molecular formula C12H19BFNO and a molecular weight of 223.10 g/mol.

Molecular Properties

Compound NameCID 171543141
PubChem CID171543141
Molecular FormulaC12H19BFNO
Molecular Weight223.10 g/mol
Exact Mass223.15
IUPAC Name—
SMILESCOc1ccc(F)cc1.[B]CCCN(C)C
InChIInChI=1S/C7H7FO.C5H12BN/c1-9-7-4-2-6(8)3-5-7;1-7(2)5-3-4-6/h2-5H,1H3;3-5H2,1-2H3
InChIKeyJWKNSLAAJGSWTG-UHFFFAOYSA-N
XLogP2.36
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.10
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N-(4-fluoro-2-methoxyphenyl)-N',N'-dimethylpropane-1,3-diamine
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N-[2-(4-methoxyphenoxy)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 55024417
2-[3-(dimethylamino)propyl]-5-methoxyphenol
CID 170865157
1-fluoro-4-[(4-methoxyphenyl)methylsulfanylmethyl]benzene
CID 59882027
1-(4-fluorophenyl)-N'-(4-methoxyphenyl)-N'-methylpropane-1,3-diamine
CID 62644528
2-[3-(dimethylamino)propyl-methylamino]-1-(4-methoxyphenyl)ethanol
CID 63698745
3-(6-methoxyquinolin-2-yl)-N,N-dimethylpropan-1-amine
CID 23204412
N-[(4-fluorophenyl)methyl]-N-hexyl-4-methoxyaniline
CID 154621350
N-[(4-fluorophenyl)methyl]-4-methoxy-N-octylaniline
CID 138518679
2-N-[3-(dimethylamino)propyl]-2-N-ethyl-1-(4-methoxyphenyl)propane-1,2-diamine
CID 102992432
2-[2-(4-chlorophenoxy)-5-fluorophenoxy]-N,N-dimethylethanamine
CID 155988336

Frequently Asked Questions

What is the IUPAC name of CID 171543141?
The IUPAC name of CID 171543141 (CID 171543141) is not available.
What is the SMILES notation for CID 171543141?
The canonical SMILES for CID 171543141 is COc1ccc(F)cc1.[B]CCCN(C)C.
What is the InChIKey of CID 171543141?
The InChIKey is JWKNSLAAJGSWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FO.C5H12BN/c1-9-7-4-2-6(8)3-5-7;1-7(2)5-3-4-6/h2-5H,1H3;3-5H2,1-2H3.
What are the key properties of CID 171543141?
CID 171543141 has a molecular weight of 223.10 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171543141 is sourced from PubChem (CID 171543141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).