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

C12H16BrClO — CID 23244755

IUPAC3-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2-methylfuran
SMILESCc1occc1[C@H]1CC[C@](C)(Cl)[C@@H](Br)C1
InChIInChI=1S/C12H16BrClO/c1-8-10(4-6-15-8)9-3-5-12(2,14)11(13)7-9/h4,6,9,11H,3,5,7H2,1-2H3/t9-,11-,12-/m0/s1
InChIKeyPIJSECHHFPTCLU-DLOVCJGASA-N
MW291.62 g/mol
LogP4.62
Rot. Bonds1

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

3-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2-methylfuran (PubChem CID 23244755) has the molecular formula C12H16BrClO and a molecular weight of 291.62 g/mol. Its IUPAC name is 3-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2-methylfuran.

Molecular Properties

Compound Name3-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2-methylfuran
PubChem CID23244755
Molecular FormulaC12H16BrClO
Molecular Weight291.62 g/mol
Exact Mass290.01
IUPAC Name3-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2-methylfuran
SMILESCc1occc1[C@H]1CC[C@](C)(Cl)[C@@H](Br)C1
InChIInChI=1S/C12H16BrClO/c1-8-10(4-6-15-8)9-3-5-12(2,14)11(13)7-9/h4,6,9,11H,3,5,7H2,1-2H3/t9-,11-,12-/m0/s1
InChIKeyPIJSECHHFPTCLU-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2-methylfuran?
The IUPAC name of 3-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2-methylfuran (CID 23244755) is 3-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2-methylfuran.
What is the SMILES notation for 3-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2-methylfuran?
The canonical SMILES for 3-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2-methylfuran is Cc1occc1[C@H]1CC[C@](C)(Cl)[C@@H](Br)C1.
What is the InChIKey of 3-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2-methylfuran?
The InChIKey is PIJSECHHFPTCLU-DLOVCJGASA-N. The full InChI is InChI=1S/C12H16BrClO/c1-8-10(4-6-15-8)9-3-5-12(2,14)11(13)7-9/h4,6,9,11H,3,5,7H2,1-2H3/t9-,11-,12-/m0/s1.
What are the key properties of 3-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2-methylfuran?
3-[(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 3-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2-methylfuran is sourced from PubChem (CID 23244755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).