2-(3-chlorophenyl)-2,2-difluoroacetic acid;2-(3,5-difluorophenyl)-2,2-difluoroacetic acid

C16H9ClF6O4 — CID 118541740

IUPAC2-(3-chlorophenyl)-2,2-difluoroacetic acid;2-(3,5-difluorophenyl)-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)c1cc(F)cc(F)c1.O=C(O)C(F)(F)c1cccc(Cl)c1
InChIInChI=1S/C8H5ClF2O2.C8H4F4O2/c9-6-3-1-2-5(4-6)8(10,11)7(12)13;9-5-1-4(2-6(10)3-5)8(11,12)7(13)14/h1-4H,(H,12,13);1-3H,(H,13,14)
InChIKeyYDKNPNYVBVZRJM-UHFFFAOYSA-N
MW414.69 g/mol
LogP4.66
Rot. Bonds4

About 2-(3-chlorophenyl)-2,2-difluoroacetic acid;2-(3,5-difluorophenyl)-2,2-difluoroacetic acid

2-(3-chlorophenyl)-2,2-difluoroacetic acid;2-(3,5-difluorophenyl)-2,2-difluoroacetic acid (PubChem CID 118541740) has the molecular formula C16H9ClF6O4 and a molecular weight of 414.69 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-2,2-difluoroacetic acid;2-(3,5-difluorophenyl)-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-2,2-difluoroacetic acid;2-(3,5-difluorophenyl)-2,2-difluoroacetic acid
PubChem CID118541740
Molecular FormulaC16H9ClF6O4
Molecular Weight414.69 g/mol
Exact Mass414.01
IUPAC Name2-(3-chlorophenyl)-2,2-difluoroacetic acid;2-(3,5-difluorophenyl)-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)c1cc(F)cc(F)c1.O=C(O)C(F)(F)c1cccc(Cl)c1
InChIInChI=1S/C8H5ClF2O2.C8H4F4O2/c9-6-3-1-2-5(4-6)8(10,11)7(12)13;9-5-1-4(2-6(10)3-5)8(11,12)7(13)14/h1-4H,(H,12,13);1-3H,(H,13,14)
InChIKeyYDKNPNYVBVZRJM-UHFFFAOYSA-N
XLogP4.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.69
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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2-(3-tert-butylphenyl)-2,2-difluoroacetic acid
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2-(3-chlorophenyl)-2-cyano-2-fluoroacetic acid
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2,2-difluoro-2-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]acetic acid
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2-(3-bromophenyl)-2,2-difluoroacetic acid
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1-(3-chlorophenyl)-1-(3,5-difluorophenyl)ethanamine
CID 62789192
2,2-difluoro-2-phenylacetic acid;silver
CID 87172236
2-amino-2-(3-chlorophenyl)butanoic acid
CID 24690469
(2S)-2-amino-3,3,3-trifluoro-2-(3-fluorophenyl)propanoic acid
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2,2-difluoro-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 62916357

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-2,2-difluoroacetic acid;2-(3,5-difluorophenyl)-2,2-difluoroacetic acid?
The IUPAC name of 2-(3-chlorophenyl)-2,2-difluoroacetic acid;2-(3,5-difluorophenyl)-2,2-difluoroacetic acid (CID 118541740) is 2-(3-chlorophenyl)-2,2-difluoroacetic acid;2-(3,5-difluorophenyl)-2,2-difluoroacetic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-2,2-difluoroacetic acid;2-(3,5-difluorophenyl)-2,2-difluoroacetic acid?
The canonical SMILES for 2-(3-chlorophenyl)-2,2-difluoroacetic acid;2-(3,5-difluorophenyl)-2,2-difluoroacetic acid is O=C(O)C(F)(F)c1cc(F)cc(F)c1.O=C(O)C(F)(F)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-2,2-difluoroacetic acid;2-(3,5-difluorophenyl)-2,2-difluoroacetic acid?
The InChIKey is YDKNPNYVBVZRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF2O2.C8H4F4O2/c9-6-3-1-2-5(4-6)8(10,11)7(12)13;9-5-1-4(2-6(10)3-5)8(11,12)7(13)14/h1-4H,(H,12,13);1-3H,(H,13,14).
What are the key properties of 2-(3-chlorophenyl)-2,2-difluoroacetic acid;2-(3,5-difluorophenyl)-2,2-difluoroacetic acid?
2-(3-chlorophenyl)-2,2-difluoroacetic acid;2-(3,5-difluorophenyl)-2,2-difluoroacetic acid has a molecular weight of 414.69 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-2,2-difluoroacetic acid;2-(3,5-difluorophenyl)-2,2-difluoroacetic acid is sourced from PubChem (CID 118541740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).