methyl (2S)-2,3,3,3-tetrafluoro-2-(4-phenylphenyl)propanoate

C16H12F4O2 — CID 98040440

IUPACmethyl (2S)-2,3,3,3-tetrafluoro-2-(4-phenylphenyl)propanoate
SMILESCOC(=O)[C@@](F)(c1ccc(-c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C16H12F4O2/c1-22-14(21)15(17,16(18,19)20)13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3/t15-/m0/s1
InChIKeyXWNZNFPGTHXSOE-HNNXBMFYSA-N
MW312.26 g/mol
LogP4.25
Rot. Bonds3

About methyl (2S)-2,3,3,3-tetrafluoro-2-(4-phenylphenyl)propanoate

methyl (2S)-2,3,3,3-tetrafluoro-2-(4-phenylphenyl)propanoate (PubChem CID 98040440) has the molecular formula C16H12F4O2 and a molecular weight of 312.26 g/mol. Its IUPAC name is methyl (2S)-2,3,3,3-tetrafluoro-2-(4-phenylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2,3,3,3-tetrafluoro-2-(4-phenylphenyl)propanoate
PubChem CID98040440
Molecular FormulaC16H12F4O2
Molecular Weight312.26 g/mol
Exact Mass312.08
IUPAC Namemethyl (2S)-2,3,3,3-tetrafluoro-2-(4-phenylphenyl)propanoate
SMILESCOC(=O)[C@@](F)(c1ccc(-c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C16H12F4O2/c1-22-14(21)15(17,16(18,19)20)13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3/t15-/m0/s1
InChIKeyXWNZNFPGTHXSOE-HNNXBMFYSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-fluoro-2,2-diphenylacetate
CID 13222568
1,1-difluoro-1-(4-phenylphenyl)propan-2-one
CID 71022279
methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate
CID 3841925
methyl (2S)-2-(3-bromophenyl)-2,3,3,3-tetrafluoropropanoate
CID 125050386
methyl 2,2-dibromo-2-phenylacetate
CID 59974916
methyl 2-(3-chlorophenyl)-2-fluoro-2-phenylacetate
CID 165389116
methyl (2S)-2-benzamido-2-bromo-3,3,3-trifluoropropanoate
CID 101241069
methyl (2R)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
CID 10922854
methyl 2-(4-methylphenyl)-2-phenyl-2-sulfanylacetate
CID 87833882
methyl (2R,3R)-3-fluoro-2-hydroxy-2-methyl-3-phenylbutanoate
CID 23234237
methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[4-(phenylcarbamoylamino)phenyl]propanoate
CID 7013170
methyl 3-chloro-3-(4-phenylphenyl)butanoate
CID 54379979

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2,3,3,3-tetrafluoro-2-(4-phenylphenyl)propanoate?
The IUPAC name of methyl (2S)-2,3,3,3-tetrafluoro-2-(4-phenylphenyl)propanoate (CID 98040440) is methyl (2S)-2,3,3,3-tetrafluoro-2-(4-phenylphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2,3,3,3-tetrafluoro-2-(4-phenylphenyl)propanoate?
The canonical SMILES for methyl (2S)-2,3,3,3-tetrafluoro-2-(4-phenylphenyl)propanoate is COC(=O)[C@@](F)(c1ccc(-c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of methyl (2S)-2,3,3,3-tetrafluoro-2-(4-phenylphenyl)propanoate?
The InChIKey is XWNZNFPGTHXSOE-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H12F4O2/c1-22-14(21)15(17,16(18,19)20)13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2,3,3,3-tetrafluoro-2-(4-phenylphenyl)propanoate?
methyl (2S)-2,3,3,3-tetrafluoro-2-(4-phenylphenyl)propanoate has a molecular weight of 312.26 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2,3,3,3-tetrafluoro-2-(4-phenylphenyl)propanoate is sourced from PubChem (CID 98040440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).