CID 174108729

C17H16B2FNO — CID 174108729

IUPAC—
SMILES[B]C1([B])COC(c2ccc(F)cc2)CN1Cc1ccccc1
InChIInChI=1S/C17H16B2FNO/c18-17(19)12-22-16(14-6-8-15(20)9-7-14)11-21(17)10-13-4-2-1-3-5-13/h1-9,16H,10-12H2
InChIKeyLFICWJVIWWUNGG-UHFFFAOYSA-N
MW290.94 g/mol
LogP2.39
Rot. Bonds3

About CID 174108729

CID 174108729 (PubChem CID 174108729) has the molecular formula C17H16B2FNO and a molecular weight of 290.94 g/mol.

Molecular Properties

Compound NameCID 174108729
PubChem CID174108729
Molecular FormulaC17H16B2FNO
Molecular Weight290.94 g/mol
Exact Mass291.14
IUPAC Name—
SMILES[B]C1([B])COC(c2ccc(F)cc2)CN1Cc1ccccc1
InChIInChI=1S/C17H16B2FNO/c18-17(19)12-22-16(14-6-8-15(20)9-7-14)11-21(17)10-13-4-2-1-3-5-13/h1-9,16H,10-12H2
InChIKeyLFICWJVIWWUNGG-UHFFFAOYSA-N
XLogP2.39
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.94
LogP ≤ 52.39
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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1-benzyl-4-(4-fluorophenyl)-4,5-dihydrotriazole
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(2S,5R)-1-benzyl-2-(4-fluorophenyl)-5-methylpiperazine
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2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]phenol
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1-[5,5-dimethyl-2-(4-methylphenyl)morpholin-4-yl]-2-(4-fluorophenyl)ethanone
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phenyl 2-(4-fluorophenyl)-5,5-dimethylmorpholine-4-carboxylate
CID 110327554
(2S,3S)-4-benzyl-3-(4-fluorophenyl)-2-methylmorpholine
CID 59896106
2-(4-fluorophenyl)-4-(3-phenylpropylsulfonyl)morpholine
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1-[(4-fluorophenyl)methyl]-3-phenylpyrrolidine
CID 60603464
4-benzyl-5,5-dideuterio-2-(5-fluoro-2-pyridinyl)morpholine
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2-(4-fluorophenyl)-5,5-dimethyl-4-[(2-methylphenyl)methylsulfonyl]morpholine
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4-benzyl-6-(3-fluorophenyl)morpholin-3-one
CID 73211209

Frequently Asked Questions

What is the IUPAC name of CID 174108729?
The IUPAC name of CID 174108729 (CID 174108729) is not available.
What is the SMILES notation for CID 174108729?
The canonical SMILES for CID 174108729 is [B]C1([B])COC(c2ccc(F)cc2)CN1Cc1ccccc1.
What is the InChIKey of CID 174108729?
The InChIKey is LFICWJVIWWUNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16B2FNO/c18-17(19)12-22-16(14-6-8-15(20)9-7-14)11-21(17)10-13-4-2-1-3-5-13/h1-9,16H,10-12H2.
What are the key properties of CID 174108729?
CID 174108729 has a molecular weight of 290.94 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174108729 is sourced from PubChem (CID 174108729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).