1-(3-bromo-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol

C12H16BrFO2 — CID 106645237

IUPAC1-(3-bromo-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol
SMILESCC(C)(C)C(O)C(O)c1cccc(Br)c1F
InChIInChI=1S/C12H16BrFO2/c1-12(2,3)11(16)10(15)7-5-4-6-8(13)9(7)14/h4-6,10-11,15-16H,1-3H3
InChIKeyPIPDVBWPHXBHPP-UHFFFAOYSA-N
MW291.16 g/mol
LogP3.03
Rot. Bonds2

About 1-(3-bromo-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol

1-(3-bromo-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol (PubChem CID 106645237) has the molecular formula C12H16BrFO2 and a molecular weight of 291.16 g/mol. Its IUPAC name is 1-(3-bromo-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol.

Molecular Properties

Compound Name1-(3-bromo-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol
PubChem CID106645237
Molecular FormulaC12H16BrFO2
Molecular Weight291.16 g/mol
Exact Mass290.03
IUPAC Name1-(3-bromo-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol
SMILESCC(C)(C)C(O)C(O)c1cccc(Br)c1F
InChIInChI=1S/C12H16BrFO2/c1-12(2,3)11(16)10(15)7-5-4-6-8(13)9(7)14/h4-6,10-11,15-16H,1-3H3
InChIKeyPIPDVBWPHXBHPP-UHFFFAOYSA-N
XLogP3.03
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.16
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol
CID 106648357
1-(2-fluorophenyl)-3,3-dimethylbutane-1,2-diol
CID 103457269
(3-bromo-2-fluorophenyl)-(2-fluoro-3-methylphenyl)methanol
CID 106648481
1-(3-bromo-2-fluorophenyl)-3-chloropropane-1,2-diol
CID 171863326
2-(aminomethyl)-1-(3-bromo-2-fluorophenyl)pentan-1-ol
CID 107955051
1-(3-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanol
CID 107954002
1-(3-bromo-2-fluorophenyl)-2-(diethylamino)-2-methylbutan-1-ol
CID 106645113
(3-bromo-2-fluorophenyl)-(4-tert-butylcyclohexyl)methanol
CID 106644575
(3-bromo-2-fluorophenyl)-(2,6-dimethylphenyl)methanol
CID 106644550
1-(3-bromo-2-fluorophenyl)-2-methyl-2-piperidin-1-ylbutan-1-ol
CID 106645115
1-(3-bromo-2-fluorophenyl)-2,2-dimethylbutan-1-amine
CID 106647656
2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-6-bromophenol
CID 171261889

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol?
The IUPAC name of 1-(3-bromo-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol (CID 106645237) is 1-(3-bromo-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol.
What is the SMILES notation for 1-(3-bromo-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol?
The canonical SMILES for 1-(3-bromo-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol is CC(C)(C)C(O)C(O)c1cccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol?
The InChIKey is PIPDVBWPHXBHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFO2/c1-12(2,3)11(16)10(15)7-5-4-6-8(13)9(7)14/h4-6,10-11,15-16H,1-3H3.
What are the key properties of 1-(3-bromo-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol?
1-(3-bromo-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol has a molecular weight of 291.16 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol is sourced from PubChem (CID 106645237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).