5-chloro-7,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-one

C11H9ClF2O — CID 107477698

IUPAC5-chloro-7,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-one
SMILESCC1CCC(=O)c2c(F)c(F)cc(Cl)c21
InChIInChI=1S/C11H9ClF2O/c1-5-2-3-8(15)10-9(5)6(12)4-7(13)11(10)14/h4-5H,2-3H2,1H3
InChIKeyNVXDGGBWQKUVAZ-UHFFFAOYSA-N
MW230.64 g/mol
LogP3.70
Rot. Bonds

About 5-chloro-7,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-one

5-chloro-7,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 107477698) has the molecular formula C11H9ClF2O and a molecular weight of 230.64 g/mol. Its IUPAC name is 5-chloro-7,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name5-chloro-7,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-one
PubChem CID107477698
Molecular FormulaC11H9ClF2O
Molecular Weight230.64 g/mol
Exact Mass230.03
IUPAC Name5-chloro-7,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-one
SMILESCC1CCC(=O)c2c(F)c(F)cc(Cl)c21
InChIInChI=1S/C11H9ClF2O/c1-5-2-3-8(15)10-9(5)6(12)4-7(13)11(10)14/h4-5H,2-3H2,1H3
InChIKeyNVXDGGBWQKUVAZ-UHFFFAOYSA-N
XLogP3.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.64
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 5-chloro-7,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-one (CID 107477698) is 5-chloro-7,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 5-chloro-7,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 5-chloro-7,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-one is CC1CCC(=O)c2c(F)c(F)cc(Cl)c21.
What is the InChIKey of 5-chloro-7,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is NVXDGGBWQKUVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2O/c1-5-2-3-8(15)10-9(5)6(12)4-7(13)11(10)14/h4-5H,2-3H2,1H3.
What are the key properties of 5-chloro-7,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-one?
5-chloro-7,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 230.64 g/mol, XLogP of 3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 107477698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).