4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-propan-2-ylphenol

C12H13Br2FO2 — CID 54056619

IUPAC4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-propan-2-ylphenol
SMILESCC(C)c1cc(OCC=C(Br)Br)cc(F)c1O
InChIInChI=1S/C12H13Br2FO2/c1-7(2)9-5-8(6-10(15)12(9)16)17-4-3-11(13)14/h3,5-7,16H,4H2,1-2H3
InChIKeyLWSCIRVEHPZWRV-UHFFFAOYSA-N
MW368.04 g/mol
LogP4.66
Rot. Bonds4

About 4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-propan-2-ylphenol

4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-propan-2-ylphenol (PubChem CID 54056619) has the molecular formula C12H13Br2FO2 and a molecular weight of 368.04 g/mol. Its IUPAC name is 4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-propan-2-ylphenol.

Molecular Properties

Compound Name4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-propan-2-ylphenol
PubChem CID54056619
Molecular FormulaC12H13Br2FO2
Molecular Weight368.04 g/mol
Exact Mass365.93
IUPAC Name4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-propan-2-ylphenol
SMILESCC(C)c1cc(OCC=C(Br)Br)cc(F)c1O
InChIInChI=1S/C12H13Br2FO2/c1-7(2)9-5-8(6-10(15)12(9)16)17-4-3-11(13)14/h3,5-7,16H,4H2,1-2H3
InChIKeyLWSCIRVEHPZWRV-UHFFFAOYSA-N
XLogP4.66
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.04
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-propan-2-ylphenol?
The IUPAC name of 4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-propan-2-ylphenol (CID 54056619) is 4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-propan-2-ylphenol.
What is the SMILES notation for 4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-propan-2-ylphenol?
The canonical SMILES for 4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-propan-2-ylphenol is CC(C)c1cc(OCC=C(Br)Br)cc(F)c1O.
What is the InChIKey of 4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-propan-2-ylphenol?
The InChIKey is LWSCIRVEHPZWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2FO2/c1-7(2)9-5-8(6-10(15)12(9)16)17-4-3-11(13)14/h3,5-7,16H,4H2,1-2H3.
What are the key properties of 4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-propan-2-ylphenol?
4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-propan-2-ylphenol has a molecular weight of 368.04 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-propan-2-ylphenol is sourced from PubChem (CID 54056619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).