2-[(3R)-6-chloro-3-methylcyclohexen-1-yl]-1-fluoro-1,7-dimethylcycloheptane

C16H26ClF — CID 126638977

IUPAC2-[(3R)-6-chloro-3-methylcyclohexen-1-yl]-1-fluoro-1,7-dimethylcycloheptane
SMILESCC1CCCCC(C2=C[C@H](C)CCC2Cl)C1(C)F
InChIInChI=1S/C16H26ClF/c1-11-8-9-15(17)13(10-11)14-7-5-4-6-12(2)16(14,3)18/h10-12,14-15H,4-9H2,1-3H3/t11-,12?,14?,15?,16?/m1/s1
InChIKeyXGAOGHSUKWYUMH-FFDOZHHFSA-N
MW272.83 g/mol
LogP5.50
Rot. Bonds1

About 2-[(3R)-6-chloro-3-methylcyclohexen-1-yl]-1-fluoro-1,7-dimethylcycloheptane

2-[(3R)-6-chloro-3-methylcyclohexen-1-yl]-1-fluoro-1,7-dimethylcycloheptane (PubChem CID 126638977) has the molecular formula C16H26ClF and a molecular weight of 272.83 g/mol. Its IUPAC name is 2-[(3R)-6-chloro-3-methylcyclohexen-1-yl]-1-fluoro-1,7-dimethylcycloheptane.

Molecular Properties

Compound Name2-[(3R)-6-chloro-3-methylcyclohexen-1-yl]-1-fluoro-1,7-dimethylcycloheptane
PubChem CID126638977
Molecular FormulaC16H26ClF
Molecular Weight272.83 g/mol
Exact Mass272.17
IUPAC Name2-[(3R)-6-chloro-3-methylcyclohexen-1-yl]-1-fluoro-1,7-dimethylcycloheptane
SMILESCC1CCCCC(C2=C[C@H](C)CCC2Cl)C1(C)F
InChIInChI=1S/C16H26ClF/c1-11-8-9-15(17)13(10-11)14-7-5-4-6-12(2)16(14,3)18/h10-12,14-15H,4-9H2,1-3H3/t11-,12?,14?,15?,16?/m1/s1
InChIKeyXGAOGHSUKWYUMH-FFDOZHHFSA-N
XLogP5.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.83
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-6-chloro-3-methylcyclohexen-1-yl]-1-fluoro-1,7-dimethylcycloheptane?
The IUPAC name of 2-[(3R)-6-chloro-3-methylcyclohexen-1-yl]-1-fluoro-1,7-dimethylcycloheptane (CID 126638977) is 2-[(3R)-6-chloro-3-methylcyclohexen-1-yl]-1-fluoro-1,7-dimethylcycloheptane.
What is the SMILES notation for 2-[(3R)-6-chloro-3-methylcyclohexen-1-yl]-1-fluoro-1,7-dimethylcycloheptane?
The canonical SMILES for 2-[(3R)-6-chloro-3-methylcyclohexen-1-yl]-1-fluoro-1,7-dimethylcycloheptane is CC1CCCCC(C2=C[C@H](C)CCC2Cl)C1(C)F.
What is the InChIKey of 2-[(3R)-6-chloro-3-methylcyclohexen-1-yl]-1-fluoro-1,7-dimethylcycloheptane?
The InChIKey is XGAOGHSUKWYUMH-FFDOZHHFSA-N. The full InChI is InChI=1S/C16H26ClF/c1-11-8-9-15(17)13(10-11)14-7-5-4-6-12(2)16(14,3)18/h10-12,14-15H,4-9H2,1-3H3/t11-,12?,14?,15?,16?/m1/s1.
What are the key properties of 2-[(3R)-6-chloro-3-methylcyclohexen-1-yl]-1-fluoro-1,7-dimethylcycloheptane?
2-[(3R)-6-chloro-3-methylcyclohexen-1-yl]-1-fluoro-1,7-dimethylcycloheptane has a molecular weight of 272.83 g/mol, XLogP of 5.50, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-6-chloro-3-methylcyclohexen-1-yl]-1-fluoro-1,7-dimethylcycloheptane is sourced from PubChem (CID 126638977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).