(1S,5S,7R)-5-bromo-7-chloro-5-deuterio-7-fluoro-1-methylbicyclo[4.1.0]heptane

C8H11BrClF — CID 23234344

IUPAC(1S,5S,7R)-5-bromo-7-chloro-5-deuterio-7-fluoro-1-methylbicyclo[4.1.0]heptane
SMILES[2H]C1(Br)CCC[C@@]2(C)C1[C@@]2(F)Cl
InChIInChI=1S/C8H11BrClF/c1-7-4-2-3-5(9)6(7)8(7,10)11/h5-6H,2-4H2,1H3/t5?,6?,7-,8-/m0/s1/i5D
InChIKeyYCXZQTJZJQJPQC-ZBCPISKSSA-N
MW242.54 g/mol
LogP3.47
Rot. Bonds

About (1S,5S,7R)-5-bromo-7-chloro-5-deuterio-7-fluoro-1-methylbicyclo[4.1.0]heptane

(1S,5S,7R)-5-bromo-7-chloro-5-deuterio-7-fluoro-1-methylbicyclo[4.1.0]heptane (PubChem CID 23234344) has the molecular formula C8H11BrClF and a molecular weight of 242.54 g/mol. Its IUPAC name is (1S,5S,7R)-5-bromo-7-chloro-5-deuterio-7-fluoro-1-methylbicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,5S,7R)-5-bromo-7-chloro-5-deuterio-7-fluoro-1-methylbicyclo[4.1.0]heptane
PubChem CID23234344
Molecular FormulaC8H11BrClF
Molecular Weight242.54 g/mol
Exact Mass240.98
IUPAC Name(1S,5S,7R)-5-bromo-7-chloro-5-deuterio-7-fluoro-1-methylbicyclo[4.1.0]heptane
SMILES[2H]C1(Br)CCC[C@@]2(C)C1[C@@]2(F)Cl
InChIInChI=1S/C8H11BrClF/c1-7-4-2-3-5(9)6(7)8(7,10)11/h5-6H,2-4H2,1H3/t5?,6?,7-,8-/m0/s1/i5D
InChIKeyYCXZQTJZJQJPQC-ZBCPISKSSA-N
XLogP3.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.54
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1S,5S,7R)-5-bromo-7-chloro-5-deuterio-7-fluoro-1-methylbicyclo[4.1.0]heptane with MolForge

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Related Compounds

1-methyl-6-azabicyclo[3.1.1]heptane
CID 144585149
cis-(1R,2R)-2-bromo-1-fluoro-1-methylcyclohexane
CID 14433718
7,7-difluoro-1-methylbicyclo[4.1.0]heptane
CID 14493670
cis-(1R,3R)-1-chloro-1-fluoro-2,2,3-trimethylcyclopropane
CID 23233710
(1R)-1-deuterio-3-fluoro-1,3-dimethylcyclopentane
CID 130352610
1-tert-butyl-9-azabicyclo[3.3.1]nonane
CID 173037930
(1S,2S,6S,7S)-6-methyltricyclo[4.4.0.02,7]decane-1,2-diol
CID 11745263
1-chloro-9-methylbicyclo[3.3.1]nonan-9-ol
CID 15105152
1,2-difluoro-1,3-dimethylcyclohexane
CID 134377753
(1S,2S,3S)-1-(bromomethyl)-2-chloro-2-fluoro-1,3-dimethylcyclopropane
CID 23234314
1-fluoro-1-methylcyclopropane
CID 18684623
1-fluoro-4-(4-fluoro-4-methylcyclohexyl)-1-methylcyclohexane
CID 54567710

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7R)-5-bromo-7-chloro-5-deuterio-7-fluoro-1-methylbicyclo[4.1.0]heptane?
The IUPAC name of (1S,5S,7R)-5-bromo-7-chloro-5-deuterio-7-fluoro-1-methylbicyclo[4.1.0]heptane (CID 23234344) is (1S,5S,7R)-5-bromo-7-chloro-5-deuterio-7-fluoro-1-methylbicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,5S,7R)-5-bromo-7-chloro-5-deuterio-7-fluoro-1-methylbicyclo[4.1.0]heptane?
The canonical SMILES for (1S,5S,7R)-5-bromo-7-chloro-5-deuterio-7-fluoro-1-methylbicyclo[4.1.0]heptane is [2H]C1(Br)CCC[C@@]2(C)C1[C@@]2(F)Cl.
What is the InChIKey of (1S,5S,7R)-5-bromo-7-chloro-5-deuterio-7-fluoro-1-methylbicyclo[4.1.0]heptane?
The InChIKey is YCXZQTJZJQJPQC-ZBCPISKSSA-N. The full InChI is InChI=1S/C8H11BrClF/c1-7-4-2-3-5(9)6(7)8(7,10)11/h5-6H,2-4H2,1H3/t5?,6?,7-,8-/m0/s1/i5D.
What are the key properties of (1S,5S,7R)-5-bromo-7-chloro-5-deuterio-7-fluoro-1-methylbicyclo[4.1.0]heptane?
(1S,5S,7R)-5-bromo-7-chloro-5-deuterio-7-fluoro-1-methylbicyclo[4.1.0]heptane has a molecular weight of 242.54 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R)-5-bromo-7-chloro-5-deuterio-7-fluoro-1-methylbicyclo[4.1.0]heptane is sourced from PubChem (CID 23234344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).