4-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2-methylfuran

C12H16BrClO — CID 44583723

IUPAC4-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2-methylfuran
SMILESCc1cc([C@H]2CC[C@](C)(Cl)[C@@H](Br)C2)co1
InChIInChI=1S/C12H16BrClO/c1-8-5-10(7-15-8)9-3-4-12(2,14)11(13)6-9/h5,7,9,11H,3-4,6H2,1-2H3/t9-,11-,12-/m0/s1
InChIKeySSNOXKUJPSHPSX-DLOVCJGASA-N
MW291.62 g/mol
LogP4.62
Rot. Bonds1

About 4-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2-methylfuran

4-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2-methylfuran (PubChem CID 44583723) has the molecular formula C12H16BrClO and a molecular weight of 291.62 g/mol. Its IUPAC name is 4-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2-methylfuran.

Molecular Properties

Compound Name4-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2-methylfuran
PubChem CID44583723
Molecular FormulaC12H16BrClO
Molecular Weight291.62 g/mol
Exact Mass290.01
IUPAC Name4-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2-methylfuran
SMILESCc1cc([C@H]2CC[C@](C)(Cl)[C@@H](Br)C2)co1
InChIInChI=1S/C12H16BrClO/c1-8-5-10(7-15-8)9-3-4-12(2,14)11(13)6-9/h5,7,9,11H,3-4,6H2,1-2H3/t9-,11-,12-/m0/s1
InChIKeySSNOXKUJPSHPSX-DLOVCJGASA-N
XLogP4.62
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.62
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2-methylfuran with MolForge

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Related Compounds

3-[(1S,3R,4R)-4-bromo-3-chloro-4-methylcyclohexyl]-2-methylfuran
CID 101277271
(5S)-2-methyl-5-[(2S)-1-(4-methylfuran-2-yl)propan-2-yl]cyclohex-2-en-1-one
CID 14396633
Furocaespitane
CID 23244755
2-Isobutyl-4-chloromethylfuran
CID 10374888
1-(2-Furyl)-2-phenylbutane
CID 12260253
3-Bromo-2-[(2,2-dimethyl-6-methylidenecyclohexyl)methyl]furan
CID 12184124
3-Butyl-2-cyclohexylfuran
CID 15937327
2-Isobutyl-3-chloromethylfuran
CID 129766374
3-Cyclohexyl-2-dodecylfuran
CID 134907217
2-Methyl-5-[1-(4-methylfuran-2-yl)propan-2-yl]cyclohex-2-en-1-one
CID 14396632
2-(4-Chlorobutyl)-3-methylfuran
CID 14668668
5-Benzyl-3-furylmethyl bromide
CID 14346725

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2-methylfuran?
The IUPAC name of 4-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2-methylfuran (CID 44583723) is 4-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2-methylfuran.
What is the SMILES notation for 4-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2-methylfuran?
The canonical SMILES for 4-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2-methylfuran is Cc1cc([C@H]2CC[C@](C)(Cl)[C@@H](Br)C2)co1.
What is the InChIKey of 4-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2-methylfuran?
The InChIKey is SSNOXKUJPSHPSX-DLOVCJGASA-N. The full InChI is InChI=1S/C12H16BrClO/c1-8-5-10(7-15-8)9-3-4-12(2,14)11(13)6-9/h5,7,9,11H,3-4,6H2,1-2H3/t9-,11-,12-/m0/s1.
What are the key properties of 4-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2-methylfuran?
4-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2-methylfuran has a molecular weight of 291.62 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2-methylfuran is sourced from PubChem (CID 44583723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).