3-[(3-bromo-4-fluorophenyl)methoxy]-2,2-dimethylpropan-1-ol

C12H16BrFO2 — CID 21281075

IUPAC3-[(3-bromo-4-fluorophenyl)methoxy]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)COCc1ccc(F)c(Br)c1
InChIInChI=1S/C12H16BrFO2/c1-12(2,7-15)8-16-6-9-3-4-11(14)10(13)5-9/h3-5,15H,6-8H2,1-2H3
InChIKeyMXBDKUCIFHVCIU-UHFFFAOYSA-N
MW291.16 g/mol
LogP3.12
Rot. Bonds5

About 3-[(3-bromo-4-fluorophenyl)methoxy]-2,2-dimethylpropan-1-ol

3-[(3-bromo-4-fluorophenyl)methoxy]-2,2-dimethylpropan-1-ol (PubChem CID 21281075) has the molecular formula C12H16BrFO2 and a molecular weight of 291.16 g/mol. Its IUPAC name is 3-[(3-bromo-4-fluorophenyl)methoxy]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[(3-bromo-4-fluorophenyl)methoxy]-2,2-dimethylpropan-1-ol
PubChem CID21281075
Molecular FormulaC12H16BrFO2
Molecular Weight291.16 g/mol
Exact Mass290.03
IUPAC Name3-[(3-bromo-4-fluorophenyl)methoxy]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)COCc1ccc(F)c(Br)c1
InChIInChI=1S/C12H16BrFO2/c1-12(2,7-15)8-16-6-9-3-4-11(14)10(13)5-9/h3-5,15H,6-8H2,1-2H3
InChIKeyMXBDKUCIFHVCIU-UHFFFAOYSA-N
XLogP3.12
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.16
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Bromo-3-(methoxymethyl)benzene
CID 13219582
2-Bromo-5-fluorobenzyl alcohol, tert.-butyl ether
CID 91730098
1-Bromo-4-fluoro-2-(methoxymethyl)benzene
CID 2769414
3-Bromo-2-fluorobenzyl Alcohol
CID 26985646
1-Bromo-3-((propan-2-yloxy)methyl)benzene
CID 57573841
Benzenemethanol, 3-bromo-, 1-acetate
CID 12858554
1-Bromo-3-[(2-methylpropoxy)methyl]benzene
CID 61531714
3'-Bromoacetophenone diethyl ketal
CID 73995132
(3-Bromo-5-fluorophenyl)methanol
CID 2769402
4-Bromo-1-fluoro-2-(methoxymethyl)benzene
CID 2769415
3-Bromo-4-fluorobenzyl Alcohol
CID 2773351
(5-Bromo-2-fluorophenyl)methanol
CID 2773352

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-fluorophenyl)methoxy]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[(3-bromo-4-fluorophenyl)methoxy]-2,2-dimethylpropan-1-ol (CID 21281075) is 3-[(3-bromo-4-fluorophenyl)methoxy]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[(3-bromo-4-fluorophenyl)methoxy]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[(3-bromo-4-fluorophenyl)methoxy]-2,2-dimethylpropan-1-ol is CC(C)(CO)COCc1ccc(F)c(Br)c1.
What is the InChIKey of 3-[(3-bromo-4-fluorophenyl)methoxy]-2,2-dimethylpropan-1-ol?
The InChIKey is MXBDKUCIFHVCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFO2/c1-12(2,7-15)8-16-6-9-3-4-11(14)10(13)5-9/h3-5,15H,6-8H2,1-2H3.
What are the key properties of 3-[(3-bromo-4-fluorophenyl)methoxy]-2,2-dimethylpropan-1-ol?
3-[(3-bromo-4-fluorophenyl)methoxy]-2,2-dimethylpropan-1-ol has a molecular weight of 291.16 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-fluorophenyl)methoxy]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 21281075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).