3-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]pentan-3-ol

C12H13BrF4O — CID 171367511

IUPAC3-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]pentan-3-ol
SMILESCCC(O)(CC)c1c(Br)ccc(C(F)(F)F)c1F
InChIInChI=1S/C12H13BrF4O/c1-3-11(18,4-2)9-8(13)6-5-7(10(9)14)12(15,16)17/h5-6,18H,3-4H2,1-2H3
InChIKeyGEABZQGWVJANPH-UHFFFAOYSA-N
MW329.13 g/mol
LogP4.61
Rot. Bonds3

About 3-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]pentan-3-ol

3-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]pentan-3-ol (PubChem CID 171367511) has the molecular formula C12H13BrF4O and a molecular weight of 329.13 g/mol. Its IUPAC name is 3-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]pentan-3-ol.

Molecular Properties

Compound Name3-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]pentan-3-ol
PubChem CID171367511
Molecular FormulaC12H13BrF4O
Molecular Weight329.13 g/mol
Exact Mass328.01
IUPAC Name3-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]pentan-3-ol
SMILESCCC(O)(CC)c1c(Br)ccc(C(F)(F)F)c1F
InChIInChI=1S/C12H13BrF4O/c1-3-11(18,4-2)9-8(13)6-5-7(10(9)14)12(15,16)17/h5-6,18H,3-4H2,1-2H3
InChIKeyGEABZQGWVJANPH-UHFFFAOYSA-N
XLogP4.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.13
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]pentan-3-ol?
The IUPAC name of 3-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]pentan-3-ol (CID 171367511) is 3-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]pentan-3-ol.
What is the SMILES notation for 3-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]pentan-3-ol?
The canonical SMILES for 3-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]pentan-3-ol is CCC(O)(CC)c1c(Br)ccc(C(F)(F)F)c1F.
What is the InChIKey of 3-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]pentan-3-ol?
The InChIKey is GEABZQGWVJANPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF4O/c1-3-11(18,4-2)9-8(13)6-5-7(10(9)14)12(15,16)17/h5-6,18H,3-4H2,1-2H3.
What are the key properties of 3-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]pentan-3-ol?
3-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]pentan-3-ol has a molecular weight of 329.13 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]pentan-3-ol is sourced from PubChem (CID 171367511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).