2-[(3-bromophenyl)methyl]-2-fluoropropane-1,3-diol

C10H12BrFO2 — CID 122239688

IUPAC2-[(3-bromophenyl)methyl]-2-fluoropropane-1,3-diol
SMILESOCC(F)(CO)Cc1cccc(Br)c1
InChIInChI=1S/C10H12BrFO2/c11-9-3-1-2-8(4-9)5-10(12,6-13)7-14/h1-4,13-14H,5-7H2
InChIKeyXBSOMPRTBQEPII-UHFFFAOYSA-N
MW263.11 g/mol
LogP1.68
Rot. Bonds4

About 2-[(3-bromophenyl)methyl]-2-fluoropropane-1,3-diol

2-[(3-bromophenyl)methyl]-2-fluoropropane-1,3-diol (PubChem CID 122239688) has the molecular formula C10H12BrFO2 and a molecular weight of 263.11 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-2-fluoropropane-1,3-diol.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-2-fluoropropane-1,3-diol
PubChem CID122239688
Molecular FormulaC10H12BrFO2
Molecular Weight263.11 g/mol
Exact Mass262.00
IUPAC Name2-[(3-bromophenyl)methyl]-2-fluoropropane-1,3-diol
SMILESOCC(F)(CO)Cc1cccc(Br)c1
InChIInChI=1S/C10H12BrFO2/c11-9-3-1-2-8(4-9)5-10(12,6-13)7-14/h1-4,13-14H,5-7H2
InChIKeyXBSOMPRTBQEPII-UHFFFAOYSA-N
XLogP1.68
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.11
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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3-[(3-bromophenyl)methyl]pentan-3-amine
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2-(3-bromophenyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-2-fluoropropane-1,3-diol?
The IUPAC name of 2-[(3-bromophenyl)methyl]-2-fluoropropane-1,3-diol (CID 122239688) is 2-[(3-bromophenyl)methyl]-2-fluoropropane-1,3-diol.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-2-fluoropropane-1,3-diol?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-2-fluoropropane-1,3-diol is OCC(F)(CO)Cc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-2-fluoropropane-1,3-diol?
The InChIKey is XBSOMPRTBQEPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFO2/c11-9-3-1-2-8(4-9)5-10(12,6-13)7-14/h1-4,13-14H,5-7H2.
What are the key properties of 2-[(3-bromophenyl)methyl]-2-fluoropropane-1,3-diol?
2-[(3-bromophenyl)methyl]-2-fluoropropane-1,3-diol has a molecular weight of 263.11 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-2-fluoropropane-1,3-diol is sourced from PubChem (CID 122239688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).