3-bromo-4-(4,4-dimethylcyclohexyl)furan

C12H17BrO — CID 82380509

IUPAC3-bromo-4-(4,4-dimethylcyclohexyl)furan
SMILESCC1(C)CCC(c2cocc2Br)CC1
InChIInChI=1S/C12H17BrO/c1-12(2)5-3-9(4-6-12)10-7-14-8-11(10)13/h7-9H,3-6H2,1-2H3
InChIKeyNTWSVKRDDKOTFV-UHFFFAOYSA-N
MW257.17 g/mol
LogP4.73
Rot. Bonds1

About 3-bromo-4-(4,4-dimethylcyclohexyl)furan

3-bromo-4-(4,4-dimethylcyclohexyl)furan (PubChem CID 82380509) has the molecular formula C12H17BrO and a molecular weight of 257.17 g/mol. Its IUPAC name is 3-bromo-4-(4,4-dimethylcyclohexyl)furan.

Molecular Properties

Compound Name3-bromo-4-(4,4-dimethylcyclohexyl)furan
PubChem CID82380509
Molecular FormulaC12H17BrO
Molecular Weight257.17 g/mol
Exact Mass256.05
IUPAC Name3-bromo-4-(4,4-dimethylcyclohexyl)furan
SMILESCC1(C)CCC(c2cocc2Br)CC1
InChIInChI=1S/C12H17BrO/c1-12(2)5-3-9(4-6-12)10-7-14-8-11(10)13/h7-9H,3-6H2,1-2H3
InChIKeyNTWSVKRDDKOTFV-UHFFFAOYSA-N
XLogP4.73
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4,4-dimethylcyclohexyl)furan?
The IUPAC name of 3-bromo-4-(4,4-dimethylcyclohexyl)furan (CID 82380509) is 3-bromo-4-(4,4-dimethylcyclohexyl)furan.
What is the SMILES notation for 3-bromo-4-(4,4-dimethylcyclohexyl)furan?
The canonical SMILES for 3-bromo-4-(4,4-dimethylcyclohexyl)furan is CC1(C)CCC(c2cocc2Br)CC1.
What is the InChIKey of 3-bromo-4-(4,4-dimethylcyclohexyl)furan?
The InChIKey is NTWSVKRDDKOTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO/c1-12(2)5-3-9(4-6-12)10-7-14-8-11(10)13/h7-9H,3-6H2,1-2H3.
What are the key properties of 3-bromo-4-(4,4-dimethylcyclohexyl)furan?
3-bromo-4-(4,4-dimethylcyclohexyl)furan has a molecular weight of 257.17 g/mol, XLogP of 4.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4,4-dimethylcyclohexyl)furan is sourced from PubChem (CID 82380509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).