1-(2-bromo-5-fluorophenyl)heptan-4-ol

C13H18BrFO — CID 64516046

IUPAC1-(2-bromo-5-fluorophenyl)heptan-4-ol
SMILESCCCC(O)CCCc1cc(F)ccc1Br
InChIInChI=1S/C13H18BrFO/c1-2-4-12(16)6-3-5-10-9-11(15)7-8-13(10)14/h7-9,12,16H,2-6H2,1H3
InChIKeyNRJZMXZHPGRTKE-UHFFFAOYSA-N
MW289.19 g/mol
LogP4.07
Rot. Bonds6

About 1-(2-bromo-5-fluorophenyl)heptan-4-ol

1-(2-bromo-5-fluorophenyl)heptan-4-ol (PubChem CID 64516046) has the molecular formula C13H18BrFO and a molecular weight of 289.19 g/mol. Its IUPAC name is 1-(2-bromo-5-fluorophenyl)heptan-4-ol.

Molecular Properties

Compound Name1-(2-bromo-5-fluorophenyl)heptan-4-ol
PubChem CID64516046
Molecular FormulaC13H18BrFO
Molecular Weight289.19 g/mol
Exact Mass288.05
IUPAC Name1-(2-bromo-5-fluorophenyl)heptan-4-ol
SMILESCCCC(O)CCCc1cc(F)ccc1Br
InChIInChI=1S/C13H18BrFO/c1-2-4-12(16)6-3-5-10-9-11(15)7-8-13(10)14/h7-9,12,16H,2-6H2,1H3
InChIKeyNRJZMXZHPGRTKE-UHFFFAOYSA-N
XLogP4.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluorophenyl)heptan-4-ol?
The IUPAC name of 1-(2-bromo-5-fluorophenyl)heptan-4-ol (CID 64516046) is 1-(2-bromo-5-fluorophenyl)heptan-4-ol.
What is the SMILES notation for 1-(2-bromo-5-fluorophenyl)heptan-4-ol?
The canonical SMILES for 1-(2-bromo-5-fluorophenyl)heptan-4-ol is CCCC(O)CCCc1cc(F)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-fluorophenyl)heptan-4-ol?
The InChIKey is NRJZMXZHPGRTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFO/c1-2-4-12(16)6-3-5-10-9-11(15)7-8-13(10)14/h7-9,12,16H,2-6H2,1H3.
What are the key properties of 1-(2-bromo-5-fluorophenyl)heptan-4-ol?
1-(2-bromo-5-fluorophenyl)heptan-4-ol has a molecular weight of 289.19 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-fluorophenyl)heptan-4-ol is sourced from PubChem (CID 64516046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).