1-[3-[(2S)-1,1-difluoropropan-2-yl]-4-fluorophenyl]ethanone

C11H11F3O — CID 126565552

IUPAC1-[3-[(2S)-1,1-difluoropropan-2-yl]-4-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(F)c([C@H](C)C(F)F)c1
InChIInChI=1S/C11H11F3O/c1-6(11(13)14)9-5-8(7(2)15)3-4-10(9)12/h3-6,11H,1-2H3/t6-/m0/s1
InChIKeyBMBVDVQJMLHARZ-LURJTMIESA-N
MW216.20 g/mol
LogP3.40
Rot. Bonds3

About 1-[3-[(2S)-1,1-difluoropropan-2-yl]-4-fluorophenyl]ethanone

1-[3-[(2S)-1,1-difluoropropan-2-yl]-4-fluorophenyl]ethanone (PubChem CID 126565552) has the molecular formula C11H11F3O and a molecular weight of 216.20 g/mol. Its IUPAC name is 1-[3-[(2S)-1,1-difluoropropan-2-yl]-4-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(2S)-1,1-difluoropropan-2-yl]-4-fluorophenyl]ethanone
PubChem CID126565552
Molecular FormulaC11H11F3O
Molecular Weight216.20 g/mol
Exact Mass216.08
IUPAC Name1-[3-[(2S)-1,1-difluoropropan-2-yl]-4-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(F)c([C@H](C)C(F)F)c1
InChIInChI=1S/C11H11F3O/c1-6(11(13)14)9-5-8(7(2)15)3-4-10(9)12/h3-6,11H,1-2H3/t6-/m0/s1
InChIKeyBMBVDVQJMLHARZ-LURJTMIESA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3-(3-amino-1,2-dihydroxypropyl)-4-fluorophenyl]ethanone
CID 170828348
1-(4-chloro-3-propan-2-ylphenyl)ethanone
CID 58358949
1-[4-fluoro-3-(methylamino)phenyl]ethanone
CID 67800838
3-bromo-4-(2,5-difluorophenyl)pentan-2-one
CID 64720936
1-(3-methyl-4-propan-2-ylphenyl)ethanone
CID 89071977
1-(3-butan-2-yl-4-propylphenyl)ethanone
CID 165142763
1-[3-fluoro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanone
CID 43570181
1-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]ethanone
CID 63532802
phosphanyl 5-acetyl-2-fluorobenzoate
CID 21302444
3-bromo-1-[3-(difluoromethyl)-4-fluorophenyl]propan-1-one
CID 134625282
(4-fluoro-3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone
CID 164882454
1-[3-fluoro-4-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]phenyl]ethanone
CID 19967847

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S)-1,1-difluoropropan-2-yl]-4-fluorophenyl]ethanone?
The IUPAC name of 1-[3-[(2S)-1,1-difluoropropan-2-yl]-4-fluorophenyl]ethanone (CID 126565552) is 1-[3-[(2S)-1,1-difluoropropan-2-yl]-4-fluorophenyl]ethanone.
What is the SMILES notation for 1-[3-[(2S)-1,1-difluoropropan-2-yl]-4-fluorophenyl]ethanone?
The canonical SMILES for 1-[3-[(2S)-1,1-difluoropropan-2-yl]-4-fluorophenyl]ethanone is CC(=O)c1ccc(F)c([C@H](C)C(F)F)c1.
What is the InChIKey of 1-[3-[(2S)-1,1-difluoropropan-2-yl]-4-fluorophenyl]ethanone?
The InChIKey is BMBVDVQJMLHARZ-LURJTMIESA-N. The full InChI is InChI=1S/C11H11F3O/c1-6(11(13)14)9-5-8(7(2)15)3-4-10(9)12/h3-6,11H,1-2H3/t6-/m0/s1.
What are the key properties of 1-[3-[(2S)-1,1-difluoropropan-2-yl]-4-fluorophenyl]ethanone?
1-[3-[(2S)-1,1-difluoropropan-2-yl]-4-fluorophenyl]ethanone has a molecular weight of 216.20 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S)-1,1-difluoropropan-2-yl]-4-fluorophenyl]ethanone is sourced from PubChem (CID 126565552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).