3-bicyclo[3.1.0]hexanyl-(4-bromo-5-chloro-2-fluorophenyl)methanol

C13H13BrClFO — CID 105399358

IUPAC3-bicyclo[3.1.0]hexanyl-(4-bromo-5-chloro-2-fluorophenyl)methanol
SMILESOC(c1cc(Cl)c(Br)cc1F)C1CC2CC2C1
InChIInChI=1S/C13H13BrClFO/c14-10-5-12(16)9(4-11(10)15)13(17)8-2-6-1-7(6)3-8/h4-8,13,17H,1-3H2
InChIKeySWQYYDAXFQLAJR-UHFFFAOYSA-N
MW319.60 g/mol
LogP4.32
Rot. Bonds2

About 3-bicyclo[3.1.0]hexanyl-(4-bromo-5-chloro-2-fluorophenyl)methanol

3-bicyclo[3.1.0]hexanyl-(4-bromo-5-chloro-2-fluorophenyl)methanol (PubChem CID 105399358) has the molecular formula C13H13BrClFO and a molecular weight of 319.60 g/mol. Its IUPAC name is 3-bicyclo[3.1.0]hexanyl-(4-bromo-5-chloro-2-fluorophenyl)methanol.

Molecular Properties

Compound Name3-bicyclo[3.1.0]hexanyl-(4-bromo-5-chloro-2-fluorophenyl)methanol
PubChem CID105399358
Molecular FormulaC13H13BrClFO
Molecular Weight319.60 g/mol
Exact Mass317.98
IUPAC Name3-bicyclo[3.1.0]hexanyl-(4-bromo-5-chloro-2-fluorophenyl)methanol
SMILESOC(c1cc(Cl)c(Br)cc1F)C1CC2CC2C1
InChIInChI=1S/C13H13BrClFO/c14-10-5-12(16)9(4-11(10)15)13(17)8-2-6-1-7(6)3-8/h4-8,13,17H,1-3H2
InChIKeySWQYYDAXFQLAJR-UHFFFAOYSA-N
XLogP4.32
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.60
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromo-5-chloro-2-fluorophenyl)-hydroxymethyl]cyclopentane-1-carboxylic acid
CID 105399251
(4-bromo-5-chloro-2-fluorophenyl)-(2,2-dimethylcyclohexyl)methanol
CID 107181881
(4-bromo-5-chloro-2-fluorophenyl)-(2,4,5-trimethyloxolan-3-yl)methanol
CID 105399546
(4-bromo-5-chloro-2-fluorophenyl)-cycloheptylmethanamine
CID 105398660
1-bromo-4-(1-bromo-2-cyclobutylethyl)-2-chloro-5-fluorobenzene
CID 103166063
(4-bromo-5-chloro-2-fluorophenyl)-(3-bromo-4-chlorophenyl)methanol
CID 107991356
2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methanamine
CID 105398582
(4-bromo-5-chloro-2-fluorophenyl)-(4-fluoro-3-methylphenyl)methanol
CID 105399490
(4-chloro-2,5-difluorophenyl)-cyclobutylmethanol
CID 115837947
1-bromo-4-[bromo-(3,4,5-trifluorophenyl)methyl]-2-chloro-5-fluorobenzene
CID 105399963
(4-bromo-5-chloro-2-fluorophenyl)-(3-bromo-5-chlorophenyl)methanol
CID 107955780
1-(4-bromo-5-chloro-2-fluorophenyl)-2-(4-chlorophenyl)ethanol
CID 105399377

Frequently Asked Questions

What is the IUPAC name of 3-bicyclo[3.1.0]hexanyl-(4-bromo-5-chloro-2-fluorophenyl)methanol?
The IUPAC name of 3-bicyclo[3.1.0]hexanyl-(4-bromo-5-chloro-2-fluorophenyl)methanol (CID 105399358) is 3-bicyclo[3.1.0]hexanyl-(4-bromo-5-chloro-2-fluorophenyl)methanol.
What is the SMILES notation for 3-bicyclo[3.1.0]hexanyl-(4-bromo-5-chloro-2-fluorophenyl)methanol?
The canonical SMILES for 3-bicyclo[3.1.0]hexanyl-(4-bromo-5-chloro-2-fluorophenyl)methanol is OC(c1cc(Cl)c(Br)cc1F)C1CC2CC2C1.
What is the InChIKey of 3-bicyclo[3.1.0]hexanyl-(4-bromo-5-chloro-2-fluorophenyl)methanol?
The InChIKey is SWQYYDAXFQLAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClFO/c14-10-5-12(16)9(4-11(10)15)13(17)8-2-6-1-7(6)3-8/h4-8,13,17H,1-3H2.
What are the key properties of 3-bicyclo[3.1.0]hexanyl-(4-bromo-5-chloro-2-fluorophenyl)methanol?
3-bicyclo[3.1.0]hexanyl-(4-bromo-5-chloro-2-fluorophenyl)methanol has a molecular weight of 319.60 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bicyclo[3.1.0]hexanyl-(4-bromo-5-chloro-2-fluorophenyl)methanol is sourced from PubChem (CID 105399358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).