6-fluoro-3,3-dimethyl-2,4-dihydronaphthalen-1-one

C12H13FO — CID 138749776

IUPAC6-fluoro-3,3-dimethyl-2,4-dihydronaphthalen-1-one
SMILESCC1(C)CC(=O)c2ccc(F)cc2C1
InChIInChI=1S/C12H13FO/c1-12(2)6-8-5-9(13)3-4-10(8)11(14)7-12/h3-5H,6-7H2,1-2H3
InChIKeyIIMSYFWLBBBDHX-UHFFFAOYSA-N
MW192.23 g/mol
LogP2.98
Rot. Bonds

About 6-fluoro-3,3-dimethyl-2,4-dihydronaphthalen-1-one

6-fluoro-3,3-dimethyl-2,4-dihydronaphthalen-1-one (PubChem CID 138749776) has the molecular formula C12H13FO and a molecular weight of 192.23 g/mol. Its IUPAC name is 6-fluoro-3,3-dimethyl-2,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name6-fluoro-3,3-dimethyl-2,4-dihydronaphthalen-1-one
PubChem CID138749776
Molecular FormulaC12H13FO
Molecular Weight192.23 g/mol
Exact Mass192.10
IUPAC Name6-fluoro-3,3-dimethyl-2,4-dihydronaphthalen-1-one
SMILESCC1(C)CC(=O)c2ccc(F)cc2C1
InChIInChI=1S/C12H13FO/c1-12(2)6-8-5-9(13)3-4-10(8)11(14)7-12/h3-5H,6-7H2,1-2H3
InChIKeyIIMSYFWLBBBDHX-UHFFFAOYSA-N
XLogP2.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.23
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3,3-dimethyl-2,4-dihydronaphthalen-1-one?
The IUPAC name of 6-fluoro-3,3-dimethyl-2,4-dihydronaphthalen-1-one (CID 138749776) is 6-fluoro-3,3-dimethyl-2,4-dihydronaphthalen-1-one.
What is the SMILES notation for 6-fluoro-3,3-dimethyl-2,4-dihydronaphthalen-1-one?
The canonical SMILES for 6-fluoro-3,3-dimethyl-2,4-dihydronaphthalen-1-one is CC1(C)CC(=O)c2ccc(F)cc2C1.
What is the InChIKey of 6-fluoro-3,3-dimethyl-2,4-dihydronaphthalen-1-one?
The InChIKey is IIMSYFWLBBBDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO/c1-12(2)6-8-5-9(13)3-4-10(8)11(14)7-12/h3-5H,6-7H2,1-2H3.
What are the key properties of 6-fluoro-3,3-dimethyl-2,4-dihydronaphthalen-1-one?
6-fluoro-3,3-dimethyl-2,4-dihydronaphthalen-1-one has a molecular weight of 192.23 g/mol, XLogP of 2.98, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3,3-dimethyl-2,4-dihydronaphthalen-1-one is sourced from PubChem (CID 138749776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).