1-[(2S)-5,5-difluoro-2-methyloxan-2-yl]propan-1-one

C9H14F2O2 — CID 118218394

IUPAC1-[(2S)-5,5-difluoro-2-methyloxan-2-yl]propan-1-one
SMILESCCC(=O)[C@]1(C)CCC(F)(F)CO1
InChIInChI=1S/C9H14F2O2/c1-3-7(12)8(2)4-5-9(10,11)6-13-8/h3-6H2,1-2H3/t8-/m0/s1
InChIKeyUPTNHZYZXJBUSU-QMMMGPOBSA-N
MW192.20 g/mol
LogP2.17
Rot. Bonds2

About 1-[(2S)-5,5-difluoro-2-methyloxan-2-yl]propan-1-one

1-[(2S)-5,5-difluoro-2-methyloxan-2-yl]propan-1-one (PubChem CID 118218394) has the molecular formula C9H14F2O2 and a molecular weight of 192.20 g/mol. Its IUPAC name is 1-[(2S)-5,5-difluoro-2-methyloxan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-5,5-difluoro-2-methyloxan-2-yl]propan-1-one
PubChem CID118218394
Molecular FormulaC9H14F2O2
Molecular Weight192.20 g/mol
Exact Mass192.10
IUPAC Name1-[(2S)-5,5-difluoro-2-methyloxan-2-yl]propan-1-one
SMILESCCC(=O)[C@]1(C)CCC(F)(F)CO1
InChIInChI=1S/C9H14F2O2/c1-3-7(12)8(2)4-5-9(10,11)6-13-8/h3-6H2,1-2H3/t8-/m0/s1
InChIKeyUPTNHZYZXJBUSU-QMMMGPOBSA-N
XLogP2.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.20
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-5,5-difluoro-2-methyloxan-2-yl]propan-1-one?
The IUPAC name of 1-[(2S)-5,5-difluoro-2-methyloxan-2-yl]propan-1-one (CID 118218394) is 1-[(2S)-5,5-difluoro-2-methyloxan-2-yl]propan-1-one.
What is the SMILES notation for 1-[(2S)-5,5-difluoro-2-methyloxan-2-yl]propan-1-one?
The canonical SMILES for 1-[(2S)-5,5-difluoro-2-methyloxan-2-yl]propan-1-one is CCC(=O)[C@]1(C)CCC(F)(F)CO1.
What is the InChIKey of 1-[(2S)-5,5-difluoro-2-methyloxan-2-yl]propan-1-one?
The InChIKey is UPTNHZYZXJBUSU-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H14F2O2/c1-3-7(12)8(2)4-5-9(10,11)6-13-8/h3-6H2,1-2H3/t8-/m0/s1.
What are the key properties of 1-[(2S)-5,5-difluoro-2-methyloxan-2-yl]propan-1-one?
1-[(2S)-5,5-difluoro-2-methyloxan-2-yl]propan-1-one has a molecular weight of 192.20 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-5,5-difluoro-2-methyloxan-2-yl]propan-1-one is sourced from PubChem (CID 118218394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).