3-bromo-1-[4-[(4-fluorophenyl)methoxy]phenyl]propane-1,2-diol

C16H16BrFO3 — CID 171861171

IUPAC3-bromo-1-[4-[(4-fluorophenyl)methoxy]phenyl]propane-1,2-diol
SMILESOC(CBr)C(O)c1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C16H16BrFO3/c17-9-15(19)16(20)12-3-7-14(8-4-12)21-10-11-1-5-13(18)6-2-11/h1-8,15-16,19-20H,9-10H2
InChIKeyLWNRPNSWDNSRAB-UHFFFAOYSA-N
MW355.20 g/mol
LogP3.19
Rot. Bonds6

About 3-bromo-1-[4-[(4-fluorophenyl)methoxy]phenyl]propane-1,2-diol

3-bromo-1-[4-[(4-fluorophenyl)methoxy]phenyl]propane-1,2-diol (PubChem CID 171861171) has the molecular formula C16H16BrFO3 and a molecular weight of 355.20 g/mol. Its IUPAC name is 3-bromo-1-[4-[(4-fluorophenyl)methoxy]phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-[4-[(4-fluorophenyl)methoxy]phenyl]propane-1,2-diol
PubChem CID171861171
Molecular FormulaC16H16BrFO3
Molecular Weight355.20 g/mol
Exact Mass354.03
IUPAC Name3-bromo-1-[4-[(4-fluorophenyl)methoxy]phenyl]propane-1,2-diol
SMILESOC(CBr)C(O)c1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C16H16BrFO3/c17-9-15(19)16(20)12-3-7-14(8-4-12)21-10-11-1-5-13(18)6-2-11/h1-8,15-16,19-20H,9-10H2
InChIKeyLWNRPNSWDNSRAB-UHFFFAOYSA-N
XLogP3.19
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.20
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 63364366
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1-fluoro-4-[[4-[[4-[(4-fluorophenoxy)methyl]phenyl]methyl]phenyl]methoxy]benzene
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CID 22280023
1-(bromomethyl)-4-[(4-propan-2-ylphenyl)methoxy]benzene
CID 43141529
1-fluoro-4-(phenoxymethyl)benzene
CID 957495
(2S)-2-amino-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethyl]propanamide
CID 119317321
2-amino-3-[4-[(4-fluorophenyl)methoxy]phenyl]propan-1-ol
CID 170892261
[1-[4-[(4-chlorophenyl)methoxy]phenyl]-1-hydroxypropan-2-yl]azanium chloride
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CID 70474392

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[4-[(4-fluorophenyl)methoxy]phenyl]propane-1,2-diol?
The IUPAC name of 3-bromo-1-[4-[(4-fluorophenyl)methoxy]phenyl]propane-1,2-diol (CID 171861171) is 3-bromo-1-[4-[(4-fluorophenyl)methoxy]phenyl]propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-[4-[(4-fluorophenyl)methoxy]phenyl]propane-1,2-diol?
The canonical SMILES for 3-bromo-1-[4-[(4-fluorophenyl)methoxy]phenyl]propane-1,2-diol is OC(CBr)C(O)c1ccc(OCc2ccc(F)cc2)cc1.
What is the InChIKey of 3-bromo-1-[4-[(4-fluorophenyl)methoxy]phenyl]propane-1,2-diol?
The InChIKey is LWNRPNSWDNSRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFO3/c17-9-15(19)16(20)12-3-7-14(8-4-12)21-10-11-1-5-13(18)6-2-11/h1-8,15-16,19-20H,9-10H2.
What are the key properties of 3-bromo-1-[4-[(4-fluorophenyl)methoxy]phenyl]propane-1,2-diol?
3-bromo-1-[4-[(4-fluorophenyl)methoxy]phenyl]propane-1,2-diol has a molecular weight of 355.20 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[4-[(4-fluorophenyl)methoxy]phenyl]propane-1,2-diol is sourced from PubChem (CID 171861171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).