2-fluoro-2,5-dimethylheptan-3-one

C9H17FO — CID 130562222

IUPAC2-fluoro-2,5-dimethylheptan-3-one
SMILESCCC(C)CC(=O)C(C)(C)F
InChIInChI=1S/C9H17FO/c1-5-7(2)6-8(11)9(3,4)10/h7H,5-6H2,1-4H3
InChIKeyIKYGRIVCTMQLHM-UHFFFAOYSA-N
MW160.23 g/mol
LogP2.74
Rot. Bonds4

About 2-fluoro-2,5-dimethylheptan-3-one

2-fluoro-2,5-dimethylheptan-3-one (PubChem CID 130562222) has the molecular formula C9H17FO and a molecular weight of 160.23 g/mol. Its IUPAC name is 2-fluoro-2,5-dimethylheptan-3-one.

Molecular Properties

Compound Name2-fluoro-2,5-dimethylheptan-3-one
PubChem CID130562222
Molecular FormulaC9H17FO
Molecular Weight160.23 g/mol
Exact Mass160.13
IUPAC Name2-fluoro-2,5-dimethylheptan-3-one
SMILESCCC(C)CC(=O)C(C)(C)F
InChIInChI=1S/C9H17FO/c1-5-7(2)6-8(11)9(3,4)10/h7H,5-6H2,1-4H3
InChIKeyIKYGRIVCTMQLHM-UHFFFAOYSA-N
XLogP2.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.23
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2,5-dimethylheptan-3-one?
The IUPAC name of 2-fluoro-2,5-dimethylheptan-3-one (CID 130562222) is 2-fluoro-2,5-dimethylheptan-3-one.
What is the SMILES notation for 2-fluoro-2,5-dimethylheptan-3-one?
The canonical SMILES for 2-fluoro-2,5-dimethylheptan-3-one is CCC(C)CC(=O)C(C)(C)F.
What is the InChIKey of 2-fluoro-2,5-dimethylheptan-3-one?
The InChIKey is IKYGRIVCTMQLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO/c1-5-7(2)6-8(11)9(3,4)10/h7H,5-6H2,1-4H3.
What are the key properties of 2-fluoro-2,5-dimethylheptan-3-one?
2-fluoro-2,5-dimethylheptan-3-one has a molecular weight of 160.23 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2,5-dimethylheptan-3-one is sourced from PubChem (CID 130562222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).