(1S,4S,7S)-7-(fluoromethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one

C10H15FO — CID 129418603

IUPAC(1S,4S,7S)-7-(fluoromethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESC[C@]1(CF)[C@H]2CC[C@]1(C)C(=O)C2
InChIInChI=1S/C10H15FO/c1-9-4-3-7(5-8(9)12)10(9,2)6-11/h7H,3-6H2,1-2H3/t7-,9+,10-/m0/s1
InChIKeyPMNGZKXETNYOKB-SFGNSQDASA-N
MW170.23 g/mol
LogP2.35
Rot. Bonds1

About (1S,4S,7S)-7-(fluoromethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one

(1S,4S,7S)-7-(fluoromethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 129418603) has the molecular formula C10H15FO and a molecular weight of 170.23 g/mol. Its IUPAC name is (1S,4S,7S)-7-(fluoromethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4S,7S)-7-(fluoromethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID129418603
Molecular FormulaC10H15FO
Molecular Weight170.23 g/mol
Exact Mass170.11
IUPAC Name(1S,4S,7S)-7-(fluoromethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESC[C@]1(CF)[C@H]2CC[C@]1(C)C(=O)C2
InChIInChI=1S/C10H15FO/c1-9-4-3-7(5-8(9)12)10(9,2)6-11/h7H,3-6H2,1-2H3/t7-,9+,10-/m0/s1
InChIKeyPMNGZKXETNYOKB-SFGNSQDASA-N
XLogP2.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(1S,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]acetonitrile
CID 6993220
[(1R,4R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 11180889
(1S,4S,7R)-7-(2-hydroxyethylsulfanylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 7140234
sulfane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 174955464
(1R,4R,7R)-7-(diphenylphosphanylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 102062769
methyl 3-[(1R,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]propanoate
CID 124528585
methanol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 19002656
(1R,4R,7S)-7-(diphenylphosphorylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 98107561
7,7-bis(hydroxymethyl)-1-methylbicyclo[2.2.1]heptan-2-one
CID 150051827
1,7-dimethyl-7-(trideuteriomethyl)bicyclo[2.2.1]heptan-2-one
CID 170691417
(1S,7S)-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one
CID 117059676
ethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 161096560

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7S)-7-(fluoromethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4S,7S)-7-(fluoromethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 129418603) is (1S,4S,7S)-7-(fluoromethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4S,7S)-7-(fluoromethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4S,7S)-7-(fluoromethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one is C[C@]1(CF)[C@H]2CC[C@]1(C)C(=O)C2.
What is the InChIKey of (1S,4S,7S)-7-(fluoromethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is PMNGZKXETNYOKB-SFGNSQDASA-N. The full InChI is InChI=1S/C10H15FO/c1-9-4-3-7(5-8(9)12)10(9,2)6-11/h7H,3-6H2,1-2H3/t7-,9+,10-/m0/s1.
What are the key properties of (1S,4S,7S)-7-(fluoromethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one?
(1S,4S,7S)-7-(fluoromethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 170.23 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7S)-7-(fluoromethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 129418603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).