1-(4-bromo-2,6-difluorophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol

C13H13BrF2N2O — CID 115837980

IUPAC1-(4-bromo-2,6-difluorophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol
SMILESCn1ccnc1CCC(O)c1c(F)cc(Br)cc1F
InChIInChI=1S/C13H13BrF2N2O/c1-18-5-4-17-12(18)3-2-11(19)13-9(15)6-8(14)7-10(13)16/h4-7,11,19H,2-3H2,1H3
InChIKeyJTFLIFZPEINITO-UHFFFAOYSA-N
MW331.16 g/mol
LogP3.13
Rot. Bonds4

About 1-(4-bromo-2,6-difluorophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol

1-(4-bromo-2,6-difluorophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol (PubChem CID 115837980) has the molecular formula C13H13BrF2N2O and a molecular weight of 331.16 g/mol. Its IUPAC name is 1-(4-bromo-2,6-difluorophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol.

Molecular Properties

Compound Name1-(4-bromo-2,6-difluorophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol
PubChem CID115837980
Molecular FormulaC13H13BrF2N2O
Molecular Weight331.16 g/mol
Exact Mass330.02
IUPAC Name1-(4-bromo-2,6-difluorophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol
SMILESCn1ccnc1CCC(O)c1c(F)cc(Br)cc1F
InChIInChI=1S/C13H13BrF2N2O/c1-18-5-4-17-12(18)3-2-11(19)13-9(15)6-8(14)7-10(13)16/h4-7,11,19H,2-3H2,1H3
InChIKeyJTFLIFZPEINITO-UHFFFAOYSA-N
XLogP3.13
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-dibromophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 107978722
1-(4-bromo-3,5-dimethylphenyl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 114529889
[3-(1-methylimidazol-2-yl)-1-(2,4,6-trifluorophenyl)propyl]hydrazine
CID 105340372
1-(4-bromo-2-chlorophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 114529322
1-(2-bromo-5-iodophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 114027282
3-(1-methylimidazol-2-yl)-1-pyridin-4-ylpropan-1-ol
CID 114529061
1-(3,5-difluorophenyl)-4-(1-methylimidazol-2-yl)butan-2-ol
CID 114529701
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 114529126
1-(3-bromo-4-methoxyphenyl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 114529049
1-(4-aminophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 106695562
1-methyl-2-(3-methylbutyl)imidazole
CID 68983412
1-(1-methylimidazol-2-yl)heptane-3,4-diol
CID 103455046

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-difluorophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol?
The IUPAC name of 1-(4-bromo-2,6-difluorophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol (CID 115837980) is 1-(4-bromo-2,6-difluorophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol.
What is the SMILES notation for 1-(4-bromo-2,6-difluorophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol?
The canonical SMILES for 1-(4-bromo-2,6-difluorophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol is Cn1ccnc1CCC(O)c1c(F)cc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2,6-difluorophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol?
The InChIKey is JTFLIFZPEINITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N2O/c1-18-5-4-17-12(18)3-2-11(19)13-9(15)6-8(14)7-10(13)16/h4-7,11,19H,2-3H2,1H3.
What are the key properties of 1-(4-bromo-2,6-difluorophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol?
1-(4-bromo-2,6-difluorophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol has a molecular weight of 331.16 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-difluorophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol is sourced from PubChem (CID 115837980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).