5-chloro-3-fluoro-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene

C13H16ClF — CID 63513554

IUPAC5-chloro-3-fluoro-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene
SMILESCC1(C)CCc2ccc(F)cc2C(Cl)C1
InChIInChI=1S/C13H16ClF/c1-13(2)6-5-9-3-4-10(15)7-11(9)12(14)8-13/h3-4,7,12H,5-6,8H2,1-2H3
InChIKeyDXCVSAWBINOSDF-UHFFFAOYSA-N
MW226.72 g/mol
LogP4.47
Rot. Bonds

About 5-chloro-3-fluoro-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene

5-chloro-3-fluoro-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene (PubChem CID 63513554) has the molecular formula C13H16ClF and a molecular weight of 226.72 g/mol. Its IUPAC name is 5-chloro-3-fluoro-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene.

Molecular Properties

Compound Name5-chloro-3-fluoro-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene
PubChem CID63513554
Molecular FormulaC13H16ClF
Molecular Weight226.72 g/mol
Exact Mass226.09
IUPAC Name5-chloro-3-fluoro-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene
SMILESCC1(C)CCc2ccc(F)cc2C(Cl)C1
InChIInChI=1S/C13H16ClF/c1-13(2)6-5-9-3-4-10(15)7-11(9)12(14)8-13/h3-4,7,12H,5-6,8H2,1-2H3
InChIKeyDXCVSAWBINOSDF-UHFFFAOYSA-N
XLogP4.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.72
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 5-chloro-3-fluoro-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene?
The IUPAC name of 5-chloro-3-fluoro-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene (CID 63513554) is 5-chloro-3-fluoro-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene.
What is the SMILES notation for 5-chloro-3-fluoro-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene?
The canonical SMILES for 5-chloro-3-fluoro-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene is CC1(C)CCc2ccc(F)cc2C(Cl)C1.
What is the InChIKey of 5-chloro-3-fluoro-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene?
The InChIKey is DXCVSAWBINOSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF/c1-13(2)6-5-9-3-4-10(15)7-11(9)12(14)8-13/h3-4,7,12H,5-6,8H2,1-2H3.
What are the key properties of 5-chloro-3-fluoro-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene?
5-chloro-3-fluoro-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene has a molecular weight of 226.72 g/mol, XLogP of 4.47, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-fluoro-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene is sourced from PubChem (CID 63513554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).