6-[chloro(cyclohexyl)methyl]-3-fluoro-7-methylcyclopenta[b]pyran

C16H18ClFO — CID 68628367

IUPAC6-[chloro(cyclohexyl)methyl]-3-fluoro-7-methylcyclopenta[b]pyran
SMILESCc1c(C(Cl)C2CCCCC2)cc2cc(F)coc1-2
InChIInChI=1S/C16H18ClFO/c1-10-14(15(17)11-5-3-2-4-6-11)8-12-7-13(18)9-19-16(10)12/h7-9,11,15H,2-6H2,1H3
InChIKeyXGGGEKNCBIZJMI-UHFFFAOYSA-N
MW280.77 g/mol
LogP5.69
Rot. Bonds2

About 6-[chloro(cyclohexyl)methyl]-3-fluoro-7-methylcyclopenta[b]pyran

6-[chloro(cyclohexyl)methyl]-3-fluoro-7-methylcyclopenta[b]pyran (PubChem CID 68628367) has the molecular formula C16H18ClFO and a molecular weight of 280.77 g/mol. Its IUPAC name is 6-[chloro(cyclohexyl)methyl]-3-fluoro-7-methylcyclopenta[b]pyran.

Molecular Properties

Compound Name6-[chloro(cyclohexyl)methyl]-3-fluoro-7-methylcyclopenta[b]pyran
PubChem CID68628367
Molecular FormulaC16H18ClFO
Molecular Weight280.77 g/mol
Exact Mass280.10
IUPAC Name6-[chloro(cyclohexyl)methyl]-3-fluoro-7-methylcyclopenta[b]pyran
SMILESCc1c(C(Cl)C2CCCCC2)cc2cc(F)coc1-2
InChIInChI=1S/C16H18ClFO/c1-10-14(15(17)11-5-3-2-4-6-11)8-12-7-13(18)9-19-16(10)12/h7-9,11,15H,2-6H2,1H3
InChIKeyXGGGEKNCBIZJMI-UHFFFAOYSA-N
XLogP5.69
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.77
LogP ≤ 55.69
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 6-[chloro(cyclohexyl)methyl]-3-fluoro-7-methylcyclopenta[b]pyran?
The IUPAC name of 6-[chloro(cyclohexyl)methyl]-3-fluoro-7-methylcyclopenta[b]pyran (CID 68628367) is 6-[chloro(cyclohexyl)methyl]-3-fluoro-7-methylcyclopenta[b]pyran.
What is the SMILES notation for 6-[chloro(cyclohexyl)methyl]-3-fluoro-7-methylcyclopenta[b]pyran?
The canonical SMILES for 6-[chloro(cyclohexyl)methyl]-3-fluoro-7-methylcyclopenta[b]pyran is Cc1c(C(Cl)C2CCCCC2)cc2cc(F)coc1-2.
What is the InChIKey of 6-[chloro(cyclohexyl)methyl]-3-fluoro-7-methylcyclopenta[b]pyran?
The InChIKey is XGGGEKNCBIZJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFO/c1-10-14(15(17)11-5-3-2-4-6-11)8-12-7-13(18)9-19-16(10)12/h7-9,11,15H,2-6H2,1H3.
What are the key properties of 6-[chloro(cyclohexyl)methyl]-3-fluoro-7-methylcyclopenta[b]pyran?
6-[chloro(cyclohexyl)methyl]-3-fluoro-7-methylcyclopenta[b]pyran has a molecular weight of 280.77 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro(cyclohexyl)methyl]-3-fluoro-7-methylcyclopenta[b]pyran is sourced from PubChem (CID 68628367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).