3-(5-bromothiophen-2-yl)-2-(3-fluorophenyl)propan-1-ol

C13H12BrFOS — CID 79442867

IUPAC3-(5-bromothiophen-2-yl)-2-(3-fluorophenyl)propan-1-ol
SMILESOCC(Cc1ccc(Br)s1)c1cccc(F)c1
InChIInChI=1S/C13H12BrFOS/c14-13-5-4-12(17-13)7-10(8-16)9-2-1-3-11(15)6-9/h1-6,10,16H,7-8H2
InChIKeyVHOKPPUPSDMADF-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.97
Rot. Bonds4

About 3-(5-bromothiophen-2-yl)-2-(3-fluorophenyl)propan-1-ol

3-(5-bromothiophen-2-yl)-2-(3-fluorophenyl)propan-1-ol (PubChem CID 79442867) has the molecular formula C13H12BrFOS and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-2-(3-fluorophenyl)propan-1-ol.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-2-(3-fluorophenyl)propan-1-ol
PubChem CID79442867
Molecular FormulaC13H12BrFOS
Molecular Weight315.21 g/mol
Exact Mass313.98
IUPAC Name3-(5-bromothiophen-2-yl)-2-(3-fluorophenyl)propan-1-ol
SMILESOCC(Cc1ccc(Br)s1)c1cccc(F)c1
InChIInChI=1S/C13H12BrFOS/c14-13-5-4-12(17-13)7-10(8-16)9-2-1-3-11(15)6-9/h1-6,10,16H,7-8H2
InChIKeyVHOKPPUPSDMADF-UHFFFAOYSA-N
XLogP3.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-2-(3-fluorophenyl)propan-1-ol?
The IUPAC name of 3-(5-bromothiophen-2-yl)-2-(3-fluorophenyl)propan-1-ol (CID 79442867) is 3-(5-bromothiophen-2-yl)-2-(3-fluorophenyl)propan-1-ol.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-2-(3-fluorophenyl)propan-1-ol?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-2-(3-fluorophenyl)propan-1-ol is OCC(Cc1ccc(Br)s1)c1cccc(F)c1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-2-(3-fluorophenyl)propan-1-ol?
The InChIKey is VHOKPPUPSDMADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFOS/c14-13-5-4-12(17-13)7-10(8-16)9-2-1-3-11(15)6-9/h1-6,10,16H,7-8H2.
What are the key properties of 3-(5-bromothiophen-2-yl)-2-(3-fluorophenyl)propan-1-ol?
3-(5-bromothiophen-2-yl)-2-(3-fluorophenyl)propan-1-ol has a molecular weight of 315.21 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-2-(3-fluorophenyl)propan-1-ol is sourced from PubChem (CID 79442867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).