2-[2-(2-chloro-6-fluoroanilino)-3,4-dideuterio-5-methylphenyl]-2,2-dideuterioacetic acid

C15H13ClFNO2 — CID 46214681

IUPAC2-[2-(2-chloro-6-fluoroanilino)-3,4-dideuterio-5-methylphenyl]-2,2-dideuterioacetic acid
SMILES[2H]c1c(C)cc(C([2H])([2H])C(=O)O)c(Nc2c(F)cccc2Cl)c1[2H]
InChIInChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)/i5D,6D,8D2
InChIKeyKHPKQFYUPIUARC-DYSFTUIPSA-N
MW297.75 g/mol
LogP4.16
Rot. Bonds4

About 2-[2-(2-chloro-6-fluoroanilino)-3,4-dideuterio-5-methylphenyl]-2,2-dideuterioacetic acid

2-[2-(2-chloro-6-fluoroanilino)-3,4-dideuterio-5-methylphenyl]-2,2-dideuterioacetic acid (PubChem CID 46214681) has the molecular formula C15H13ClFNO2 and a molecular weight of 297.75 g/mol. Its IUPAC name is 2-[2-(2-chloro-6-fluoroanilino)-3,4-dideuterio-5-methylphenyl]-2,2-dideuterioacetic acid.

Molecular Properties

Compound Name2-[2-(2-chloro-6-fluoroanilino)-3,4-dideuterio-5-methylphenyl]-2,2-dideuterioacetic acid
PubChem CID46214681
Molecular FormulaC15H13ClFNO2
Molecular Weight297.75 g/mol
Exact Mass297.09
IUPAC Name2-[2-(2-chloro-6-fluoroanilino)-3,4-dideuterio-5-methylphenyl]-2,2-dideuterioacetic acid
SMILES[2H]c1c(C)cc(C([2H])([2H])C(=O)O)c(Nc2c(F)cccc2Cl)c1[2H]
InChIInChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)/i5D,6D,8D2
InChIKeyKHPKQFYUPIUARC-DYSFTUIPSA-N
XLogP4.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(2-chloro-6-fluoroanilino)-4-methylphenyl]acetic acid
CID 57434772
2,2-dideuterio-2-[2-(2,6-dichloroanilino)phenyl]acetic acid
CID 10661763
2-[2,3,4,5-tetradeuterio-6-(2,6-dichloroanilino)phenyl]acetic acid
CID 12877529
strontium;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydride
CID 173032882
2-[2-(2,6-dichloroanilino)-6-methylphenyl]acetic acid
CID 142968081
sodium 2-[2-(2,6-dichloroanilino)-5-methylphenyl]acetate
CID 23689082
2,6-dichloro-N-(2-fluoro-5-methylphenyl)aniline
CID 56618086
[3-(nitrooxymethyl)phenyl] 2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetate
CID 58863363
(2R,3R,4R,5S,6R)-6-[2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71749854
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrate
CID 68653725
phenyl 2-[2-(2-chloro-6-fluoroanilino)-5-phenylphenyl]acetate
CID 142698564
3-[4-(2-chloro-6-fluoroanilino)-3-[[(4-chlorophenyl)sulfonylamino]methyl]phenyl]propanoic acid
CID 66554467

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-6-fluoroanilino)-3,4-dideuterio-5-methylphenyl]-2,2-dideuterioacetic acid?
The IUPAC name of 2-[2-(2-chloro-6-fluoroanilino)-3,4-dideuterio-5-methylphenyl]-2,2-dideuterioacetic acid (CID 46214681) is 2-[2-(2-chloro-6-fluoroanilino)-3,4-dideuterio-5-methylphenyl]-2,2-dideuterioacetic acid.
What is the SMILES notation for 2-[2-(2-chloro-6-fluoroanilino)-3,4-dideuterio-5-methylphenyl]-2,2-dideuterioacetic acid?
The canonical SMILES for 2-[2-(2-chloro-6-fluoroanilino)-3,4-dideuterio-5-methylphenyl]-2,2-dideuterioacetic acid is [2H]c1c(C)cc(C([2H])([2H])C(=O)O)c(Nc2c(F)cccc2Cl)c1[2H].
What is the InChIKey of 2-[2-(2-chloro-6-fluoroanilino)-3,4-dideuterio-5-methylphenyl]-2,2-dideuterioacetic acid?
The InChIKey is KHPKQFYUPIUARC-DYSFTUIPSA-N. The full InChI is InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)/i5D,6D,8D2.
What are the key properties of 2-[2-(2-chloro-6-fluoroanilino)-3,4-dideuterio-5-methylphenyl]-2,2-dideuterioacetic acid?
2-[2-(2-chloro-6-fluoroanilino)-3,4-dideuterio-5-methylphenyl]-2,2-dideuterioacetic acid has a molecular weight of 297.75 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-6-fluoroanilino)-3,4-dideuterio-5-methylphenyl]-2,2-dideuterioacetic acid is sourced from PubChem (CID 46214681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).