[1,1-difluoro-3-methyl-1-(3-phenylphenyl)butan-2-yl] acetate

C19H20F2O2 — CID 167455564

IUPAC[1,1-difluoro-3-methyl-1-(3-phenylphenyl)butan-2-yl] acetate
SMILESCC(=O)OC(C(C)C)C(F)(F)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C19H20F2O2/c1-13(2)18(23-14(3)22)19(20,21)17-11-7-10-16(12-17)15-8-5-4-6-9-15/h4-13,18H,1-3H3
InChIKeyORHQDMUXHFWRBL-UHFFFAOYSA-N
MW318.36 g/mol
LogP5.03
Rot. Bonds5

About [1,1-difluoro-3-methyl-1-(3-phenylphenyl)butan-2-yl] acetate

[1,1-difluoro-3-methyl-1-(3-phenylphenyl)butan-2-yl] acetate (PubChem CID 167455564) has the molecular formula C19H20F2O2 and a molecular weight of 318.36 g/mol. Its IUPAC name is [1,1-difluoro-3-methyl-1-(3-phenylphenyl)butan-2-yl] acetate.

Molecular Properties

Compound Name[1,1-difluoro-3-methyl-1-(3-phenylphenyl)butan-2-yl] acetate
PubChem CID167455564
Molecular FormulaC19H20F2O2
Molecular Weight318.36 g/mol
Exact Mass318.14
IUPAC Name[1,1-difluoro-3-methyl-1-(3-phenylphenyl)butan-2-yl] acetate
SMILESCC(=O)OC(C(C)C)C(F)(F)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C19H20F2O2/c1-13(2)18(23-14(3)22)19(20,21)17-11-7-10-16(12-17)15-8-5-4-6-9-15/h4-13,18H,1-3H3
InChIKeyORHQDMUXHFWRBL-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.36
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [1,1-difluoro-3-methyl-1-(3-phenylphenyl)butan-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-2-[[[1,1-difluoro-3-methyl-1-(3-phenylphenyl)butan-2-yl]oxycarbonylamino]methyl]-4-methylpentanoate
CID 167455799
(2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoic acid
CID 167455419
(2S)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]butanoic acid
CID 11652705
3-acetyloxy-2,2-difluoro-4-methylpentanoic acid
CID 164747279
1,1,1,3,3,3-hexafluoro-2-(3-phenylphenyl)propan-2-ol
CID 151590259
3-(1,1-difluoro-2-methylpropyl)benzoic acid
CID 83855998
phenyl-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 132564507
3-methyl-3-(3-phenylphenyl)butanoic acid
CID 117389329
2-methyl-1-[3-[3-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 94301681
1-acetyloxyethyl 2-(2-fluoro-4-phenylphenyl)propanoate
CID 13377225
1,1-difluoro-1-(4-phenylphenyl)propan-2-one
CID 71022279
(1-hydroxy-2-methyl-2-phenylpropyl) acetate
CID 22355072

Frequently Asked Questions

What is the IUPAC name of [1,1-difluoro-3-methyl-1-(3-phenylphenyl)butan-2-yl] acetate?
The IUPAC name of [1,1-difluoro-3-methyl-1-(3-phenylphenyl)butan-2-yl] acetate (CID 167455564) is [1,1-difluoro-3-methyl-1-(3-phenylphenyl)butan-2-yl] acetate.
What is the SMILES notation for [1,1-difluoro-3-methyl-1-(3-phenylphenyl)butan-2-yl] acetate?
The canonical SMILES for [1,1-difluoro-3-methyl-1-(3-phenylphenyl)butan-2-yl] acetate is CC(=O)OC(C(C)C)C(F)(F)c1cccc(-c2ccccc2)c1.
What is the InChIKey of [1,1-difluoro-3-methyl-1-(3-phenylphenyl)butan-2-yl] acetate?
The InChIKey is ORHQDMUXHFWRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2O2/c1-13(2)18(23-14(3)22)19(20,21)17-11-7-10-16(12-17)15-8-5-4-6-9-15/h4-13,18H,1-3H3.
What are the key properties of [1,1-difluoro-3-methyl-1-(3-phenylphenyl)butan-2-yl] acetate?
[1,1-difluoro-3-methyl-1-(3-phenylphenyl)butan-2-yl] acetate has a molecular weight of 318.36 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-difluoro-3-methyl-1-(3-phenylphenyl)butan-2-yl] acetate is sourced from PubChem (CID 167455564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).