1-chloro-3-fluoro-4-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

C12H12ClFO — CID 81050835

IUPAC1-chloro-3-fluoro-4-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESCc1c(F)cc(Cl)c2c1C(=O)CCCC2
InChIInChI=1S/C12H12ClFO/c1-7-10(14)6-9(13)8-4-2-3-5-11(15)12(7)8/h6H,2-5H2,1H3
InChIKeyNVMWQFWXHCLJRB-UHFFFAOYSA-N
MW226.68 g/mol
LogP3.70
Rot. Bonds

About 1-chloro-3-fluoro-4-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

1-chloro-3-fluoro-4-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (PubChem CID 81050835) has the molecular formula C12H12ClFO and a molecular weight of 226.68 g/mol. Its IUPAC name is 1-chloro-3-fluoro-4-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.

Molecular Properties

Compound Name1-chloro-3-fluoro-4-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
PubChem CID81050835
Molecular FormulaC12H12ClFO
Molecular Weight226.68 g/mol
Exact Mass226.06
IUPAC Name1-chloro-3-fluoro-4-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESCc1c(F)cc(Cl)c2c1C(=O)CCCC2
InChIInChI=1S/C12H12ClFO/c1-7-10(14)6-9(13)8-4-2-3-5-11(15)12(7)8/h6H,2-5H2,1H3
InChIKeyNVMWQFWXHCLJRB-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 ≤ 500226.68
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-4-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The IUPAC name of 1-chloro-3-fluoro-4-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (CID 81050835) is 1-chloro-3-fluoro-4-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.
What is the SMILES notation for 1-chloro-3-fluoro-4-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The canonical SMILES for 1-chloro-3-fluoro-4-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is Cc1c(F)cc(Cl)c2c1C(=O)CCCC2.
What is the InChIKey of 1-chloro-3-fluoro-4-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The InChIKey is NVMWQFWXHCLJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO/c1-7-10(14)6-9(13)8-4-2-3-5-11(15)12(7)8/h6H,2-5H2,1H3.
What are the key properties of 1-chloro-3-fluoro-4-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
1-chloro-3-fluoro-4-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one has a molecular weight of 226.68 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 1-chloro-3-fluoro-4-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is sourced from PubChem (CID 81050835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).