(3-bromo-2,6-difluorophenyl)-(3-propan-2-ylimidazol-4-yl)methanol

C13H13BrF2N2O — CID 106941390

IUPAC(3-bromo-2,6-difluorophenyl)-(3-propan-2-ylimidazol-4-yl)methanol
SMILESCC(C)n1cncc1C(O)c1c(F)ccc(Br)c1F
InChIInChI=1S/C13H13BrF2N2O/c1-7(2)18-6-17-5-10(18)13(19)11-9(15)4-3-8(14)12(11)16/h3-7,13,19H,1-2H3
InChIKeyNYWZUWMQOCWZKU-UHFFFAOYSA-N
MW331.16 g/mol
LogP3.59
Rot. Bonds3

About (3-bromo-2,6-difluorophenyl)-(3-propan-2-ylimidazol-4-yl)methanol

(3-bromo-2,6-difluorophenyl)-(3-propan-2-ylimidazol-4-yl)methanol (PubChem CID 106941390) has the molecular formula C13H13BrF2N2O and a molecular weight of 331.16 g/mol. Its IUPAC name is (3-bromo-2,6-difluorophenyl)-(3-propan-2-ylimidazol-4-yl)methanol.

Molecular Properties

Compound Name(3-bromo-2,6-difluorophenyl)-(3-propan-2-ylimidazol-4-yl)methanol
PubChem CID106941390
Molecular FormulaC13H13BrF2N2O
Molecular Weight331.16 g/mol
Exact Mass330.02
IUPAC Name(3-bromo-2,6-difluorophenyl)-(3-propan-2-ylimidazol-4-yl)methanol
SMILESCC(C)n1cncc1C(O)c1c(F)ccc(Br)c1F
InChIInChI=1S/C13H13BrF2N2O/c1-7(2)18-6-17-5-10(18)13(19)11-9(15)4-3-8(14)12(11)16/h3-7,13,19H,1-2H3
InChIKeyNYWZUWMQOCWZKU-UHFFFAOYSA-N
XLogP3.59
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3-bromo-2,6-difluorophenyl)-(3-cyclopropylimidazol-4-yl)methanol
CID 106941391
(5-bromo-2-fluorophenyl)-(3-propan-2-ylimidazol-4-yl)methanol
CID 79742818
(2,3-difluorophenyl)-(3-propan-2-ylimidazol-4-yl)methanol
CID 66164038
(2-fluoro-5-methylphenyl)-(3-propan-2-ylimidazol-4-yl)methanol
CID 66162043
2-(5-bromo-2-fluorophenyl)-1-(3-propan-2-ylimidazol-4-yl)ethanol
CID 66163449
(1S)-1-amino-1-(3-bromo-2,6-difluorophenyl)propan-2-ol
CID 130612106
2-(3,4-difluorophenyl)-1-(3-propan-2-ylimidazol-4-yl)ethanol
CID 82920072
N-[(3-bromo-2,6-difluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine
CID 106942976
(3-bromo-2,6-difluorophenyl)-(3-tert-butyl-1-methylpyrazol-4-yl)methanol
CID 106941468
(1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-2-ol;hydrochloride
CID 171268152
(3-bromo-2,6-difluorophenyl)-(5-bromothiophen-2-yl)methanol
CID 106941245
(3-bromo-2,6-difluorophenyl)-(4-bromo-5-methylthiophen-2-yl)methanol
CID 106941526

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,6-difluorophenyl)-(3-propan-2-ylimidazol-4-yl)methanol?
The IUPAC name of (3-bromo-2,6-difluorophenyl)-(3-propan-2-ylimidazol-4-yl)methanol (CID 106941390) is (3-bromo-2,6-difluorophenyl)-(3-propan-2-ylimidazol-4-yl)methanol.
What is the SMILES notation for (3-bromo-2,6-difluorophenyl)-(3-propan-2-ylimidazol-4-yl)methanol?
The canonical SMILES for (3-bromo-2,6-difluorophenyl)-(3-propan-2-ylimidazol-4-yl)methanol is CC(C)n1cncc1C(O)c1c(F)ccc(Br)c1F.
What is the InChIKey of (3-bromo-2,6-difluorophenyl)-(3-propan-2-ylimidazol-4-yl)methanol?
The InChIKey is NYWZUWMQOCWZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N2O/c1-7(2)18-6-17-5-10(18)13(19)11-9(15)4-3-8(14)12(11)16/h3-7,13,19H,1-2H3.
What are the key properties of (3-bromo-2,6-difluorophenyl)-(3-propan-2-ylimidazol-4-yl)methanol?
(3-bromo-2,6-difluorophenyl)-(3-propan-2-ylimidazol-4-yl)methanol has a molecular weight of 331.16 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,6-difluorophenyl)-(3-propan-2-ylimidazol-4-yl)methanol is sourced from PubChem (CID 106941390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).