1-fluoro-2-methoxy-4-methyl-2-[(1-methylcyclopropyl)methyl]pentan-3-one

C12H21FO2 — CID 126560603

IUPAC1-fluoro-2-methoxy-4-methyl-2-[(1-methylcyclopropyl)methyl]pentan-3-one
SMILESCOC(CF)(CC1(C)CC1)C(=O)C(C)C
InChIInChI=1S/C12H21FO2/c1-9(2)10(14)12(8-13,15-4)7-11(3)5-6-11/h9H,5-8H2,1-4H3
InChIKeyMKWZFVQAVGBNED-UHFFFAOYSA-N
MW216.30 g/mol
LogP2.76
Rot. Bonds6

About 1-fluoro-2-methoxy-4-methyl-2-[(1-methylcyclopropyl)methyl]pentan-3-one

1-fluoro-2-methoxy-4-methyl-2-[(1-methylcyclopropyl)methyl]pentan-3-one (PubChem CID 126560603) has the molecular formula C12H21FO2 and a molecular weight of 216.30 g/mol. Its IUPAC name is 1-fluoro-2-methoxy-4-methyl-2-[(1-methylcyclopropyl)methyl]pentan-3-one.

Molecular Properties

Compound Name1-fluoro-2-methoxy-4-methyl-2-[(1-methylcyclopropyl)methyl]pentan-3-one
PubChem CID126560603
Molecular FormulaC12H21FO2
Molecular Weight216.30 g/mol
Exact Mass216.15
IUPAC Name1-fluoro-2-methoxy-4-methyl-2-[(1-methylcyclopropyl)methyl]pentan-3-one
SMILESCOC(CF)(CC1(C)CC1)C(=O)C(C)C
InChIInChI=1S/C12H21FO2/c1-9(2)10(14)12(8-13,15-4)7-11(3)5-6-11/h9H,5-8H2,1-4H3
InChIKeyMKWZFVQAVGBNED-UHFFFAOYSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-methoxy-4-methyl-2-[(1-methylcyclopropyl)methyl]pentan-3-one?
The IUPAC name of 1-fluoro-2-methoxy-4-methyl-2-[(1-methylcyclopropyl)methyl]pentan-3-one (CID 126560603) is 1-fluoro-2-methoxy-4-methyl-2-[(1-methylcyclopropyl)methyl]pentan-3-one.
What is the SMILES notation for 1-fluoro-2-methoxy-4-methyl-2-[(1-methylcyclopropyl)methyl]pentan-3-one?
The canonical SMILES for 1-fluoro-2-methoxy-4-methyl-2-[(1-methylcyclopropyl)methyl]pentan-3-one is COC(CF)(CC1(C)CC1)C(=O)C(C)C.
What is the InChIKey of 1-fluoro-2-methoxy-4-methyl-2-[(1-methylcyclopropyl)methyl]pentan-3-one?
The InChIKey is MKWZFVQAVGBNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FO2/c1-9(2)10(14)12(8-13,15-4)7-11(3)5-6-11/h9H,5-8H2,1-4H3.
What are the key properties of 1-fluoro-2-methoxy-4-methyl-2-[(1-methylcyclopropyl)methyl]pentan-3-one?
1-fluoro-2-methoxy-4-methyl-2-[(1-methylcyclopropyl)methyl]pentan-3-one has a molecular weight of 216.30 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-methoxy-4-methyl-2-[(1-methylcyclopropyl)methyl]pentan-3-one is sourced from PubChem (CID 126560603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).