(1R,2S)-2-benzyl-1-(4-bromo-2-fluorophenyl)propane-1,3-diol

C16H16BrFO2 — CID 57112909

IUPAC(1R,2S)-2-benzyl-1-(4-bromo-2-fluorophenyl)propane-1,3-diol
SMILESOC[C@H](Cc1ccccc1)[C@@H](O)c1ccc(Br)cc1F
InChIInChI=1S/C16H16BrFO2/c17-13-6-7-14(15(18)9-13)16(20)12(10-19)8-11-4-2-1-3-5-11/h1-7,9,12,16,19-20H,8,10H2/t12-,16+/m0/s1
InChIKeyIELRXYIMFJLQGR-BLLLJJGKSA-N
MW339.20 g/mol
LogP3.47
Rot. Bonds5

About (1R,2S)-2-benzyl-1-(4-bromo-2-fluorophenyl)propane-1,3-diol

(1R,2S)-2-benzyl-1-(4-bromo-2-fluorophenyl)propane-1,3-diol (PubChem CID 57112909) has the molecular formula C16H16BrFO2 and a molecular weight of 339.20 g/mol. Its IUPAC name is (1R,2S)-2-benzyl-1-(4-bromo-2-fluorophenyl)propane-1,3-diol.

Molecular Properties

Compound Name(1R,2S)-2-benzyl-1-(4-bromo-2-fluorophenyl)propane-1,3-diol
PubChem CID57112909
Molecular FormulaC16H16BrFO2
Molecular Weight339.20 g/mol
Exact Mass338.03
IUPAC Name(1R,2S)-2-benzyl-1-(4-bromo-2-fluorophenyl)propane-1,3-diol
SMILESOC[C@H](Cc1ccccc1)[C@@H](O)c1ccc(Br)cc1F
InChIInChI=1S/C16H16BrFO2/c17-13-6-7-14(15(18)9-13)16(20)12(10-19)8-11-4-2-1-3-5-11/h1-7,9,12,16,19-20H,8,10H2/t12-,16+/m0/s1
InChIKeyIELRXYIMFJLQGR-BLLLJJGKSA-N
XLogP3.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-(4-bromo-2-fluorophenyl)propane-1,3-diol
CID 66204529
3-amino-1-(4-bromo-2-fluorophenyl)-2-phenylpropan-1-ol
CID 65186386
1-(4-bromo-2-fluorophenyl)ethane-1,2-diol
CID 82713520
(1S)-1-(4-bromo-2-fluorophenyl)-2-methylpropan-1-ol
CID 129371245
(2S,3S)-3-benzylbutane-1,2,4-triol
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4-bromo-2-fluoro-1-(1-phenylmethoxyethyl)benzene
CID 139652718
2-amino-2-(4-bromo-2-fluorophenyl)ethanol
CID 61056024
1-(4-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)ethanol
CID 63018074
N-benzyl-1-(4-bromo-2-fluorophenyl)-N-methylethane-1,2-diamine
CID 43364608
2-(aminomethyl)-1-(4-bromo-2-fluorophenyl)-3-methylbutan-1-ol
CID 65185739
2-benzyl-3-(4-bromo-2-fluorophenyl)propanoic acid
CID 60793199
(1R)-1-(4-bromo-2-fluorophenyl)-2-chloroethanol
CID 83001577

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-benzyl-1-(4-bromo-2-fluorophenyl)propane-1,3-diol?
The IUPAC name of (1R,2S)-2-benzyl-1-(4-bromo-2-fluorophenyl)propane-1,3-diol (CID 57112909) is (1R,2S)-2-benzyl-1-(4-bromo-2-fluorophenyl)propane-1,3-diol.
What is the SMILES notation for (1R,2S)-2-benzyl-1-(4-bromo-2-fluorophenyl)propane-1,3-diol?
The canonical SMILES for (1R,2S)-2-benzyl-1-(4-bromo-2-fluorophenyl)propane-1,3-diol is OC[C@H](Cc1ccccc1)[C@@H](O)c1ccc(Br)cc1F.
What is the InChIKey of (1R,2S)-2-benzyl-1-(4-bromo-2-fluorophenyl)propane-1,3-diol?
The InChIKey is IELRXYIMFJLQGR-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H16BrFO2/c17-13-6-7-14(15(18)9-13)16(20)12(10-19)8-11-4-2-1-3-5-11/h1-7,9,12,16,19-20H,8,10H2/t12-,16+/m0/s1.
What are the key properties of (1R,2S)-2-benzyl-1-(4-bromo-2-fluorophenyl)propane-1,3-diol?
(1R,2S)-2-benzyl-1-(4-bromo-2-fluorophenyl)propane-1,3-diol has a molecular weight of 339.20 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-benzyl-1-(4-bromo-2-fluorophenyl)propane-1,3-diol is sourced from PubChem (CID 57112909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).