1-(3-bromo-4-methoxyphenyl)-5,5,5-trifluoropentan-1-ol

C12H14BrF3O2 — CID 115515338

IUPAC1-(3-bromo-4-methoxyphenyl)-5,5,5-trifluoropentan-1-ol
SMILESCOc1ccc(C(O)CCCC(F)(F)F)cc1Br
InChIInChI=1S/C12H14BrF3O2/c1-18-11-5-4-8(7-9(11)13)10(17)3-2-6-12(14,15)16/h4-5,7,10,17H,2-3,6H2,1H3
InChIKeyOKUUXUPUFKWYEH-UHFFFAOYSA-N
MW327.14 g/mol
LogP4.22
Rot. Bonds5

About 1-(3-bromo-4-methoxyphenyl)-5,5,5-trifluoropentan-1-ol

1-(3-bromo-4-methoxyphenyl)-5,5,5-trifluoropentan-1-ol (PubChem CID 115515338) has the molecular formula C12H14BrF3O2 and a molecular weight of 327.14 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-5,5,5-trifluoropentan-1-ol.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-5,5,5-trifluoropentan-1-ol
PubChem CID115515338
Molecular FormulaC12H14BrF3O2
Molecular Weight327.14 g/mol
Exact Mass326.01
IUPAC Name1-(3-bromo-4-methoxyphenyl)-5,5,5-trifluoropentan-1-ol
SMILESCOc1ccc(C(O)CCCC(F)(F)F)cc1Br
InChIInChI=1S/C12H14BrF3O2/c1-18-11-5-4-8(7-9(11)13)10(17)3-2-6-12(14,15)16/h4-5,7,10,17H,2-3,6H2,1H3
InChIKeyOKUUXUPUFKWYEH-UHFFFAOYSA-N
XLogP4.22
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.14
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(3-bromo-4-methoxyphenyl)butan-1-ol
CID 93189097
1-(3-bromo-4-methoxyphenyl)-3-sulfanylpropan-1-ol
CID 116830964
(1S)-1-(3-bromo-4-methoxyphenyl)ethane-1,2-diol
CID 11390954
(1R,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171236925
1-[3-(difluoromethoxy)-4-methoxyphenyl]-4,4,4-trifluorobutan-1-ol
CID 64564930
1-(3-bromo-4-methoxyphenyl)-2-(2-fluorophenyl)ethanol
CID 61100130
1,6-bis(3,4-dimethoxyphenyl)hexane-1,6-diol
CID 118987415
(1S,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237077
1-(3-bromo-4-ethoxyphenyl)-3,3,3-trifluoropropan-1-ol
CID 104661035
1-(3-bromo-4-methoxyphenyl)-2-(4-iodophenyl)ethanol
CID 65476638
1-(3-bromo-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207108
1-(3-bromo-4-ethoxyphenyl)pentan-1-ol
CID 104661010

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-5,5,5-trifluoropentan-1-ol?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-5,5,5-trifluoropentan-1-ol (CID 115515338) is 1-(3-bromo-4-methoxyphenyl)-5,5,5-trifluoropentan-1-ol.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-5,5,5-trifluoropentan-1-ol?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-5,5,5-trifluoropentan-1-ol is COc1ccc(C(O)CCCC(F)(F)F)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-5,5,5-trifluoropentan-1-ol?
The InChIKey is OKUUXUPUFKWYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3O2/c1-18-11-5-4-8(7-9(11)13)10(17)3-2-6-12(14,15)16/h4-5,7,10,17H,2-3,6H2,1H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-5,5,5-trifluoropentan-1-ol?
1-(3-bromo-4-methoxyphenyl)-5,5,5-trifluoropentan-1-ol has a molecular weight of 327.14 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-5,5,5-trifluoropentan-1-ol is sourced from PubChem (CID 115515338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).