4-[[2-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropyl]amino]-2,3-dihydroxy-2,3-dimethyl-4-oxobutanoic acid

C15H16ClF4NO5 — CID 167837711

IUPAC4-[[2-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropyl]amino]-2,3-dihydroxy-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(O)(C(=O)O)C(C)(O)C(=O)NCC(c1ccc(F)cc1Cl)C(F)(F)F
InChIInChI=1S/C15H16ClF4NO5/c1-13(25,14(2,26)12(23)24)11(22)21-6-9(15(18,19)20)8-4-3-7(17)5-10(8)16/h3-5,9,25-26H,6H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyIWMZZSAFAWJXCR-UHFFFAOYSA-N
MW401.74 g/mol
LogP1.83
Rot. Bonds6

About 4-[[2-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropyl]amino]-2,3-dihydroxy-2,3-dimethyl-4-oxobutanoic acid

4-[[2-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropyl]amino]-2,3-dihydroxy-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 167837711) has the molecular formula C15H16ClF4NO5 and a molecular weight of 401.74 g/mol. Its IUPAC name is 4-[[2-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropyl]amino]-2,3-dihydroxy-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropyl]amino]-2,3-dihydroxy-2,3-dimethyl-4-oxobutanoic acid
PubChem CID167837711
Molecular FormulaC15H16ClF4NO5
Molecular Weight401.74 g/mol
Exact Mass401.07
IUPAC Name4-[[2-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropyl]amino]-2,3-dihydroxy-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(O)(C(=O)O)C(C)(O)C(=O)NCC(c1ccc(F)cc1Cl)C(F)(F)F
InChIInChI=1S/C15H16ClF4NO5/c1-13(25,14(2,26)12(23)24)11(22)21-6-9(15(18,19)20)8-4-3-7(17)5-10(8)16/h3-5,9,25-26H,6H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyIWMZZSAFAWJXCR-UHFFFAOYSA-N
XLogP1.83
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.74
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[[2-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropyl]amino]-2,3-dihydroxy-2,3-dimethyl-4-oxobutanoic acid with MolForge

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Related Compounds

(1S,4R,5R)-N-[2-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide
CID 166295657
2-(2-chlorophenyl)-3,3,3-trifluoro-N-methylpropan-1-amine
CID 83919222
(1S)-1-(2-chloro-4-fluorophenyl)-N-methyl-1-phenylmethanamine
CID 51694296
4-amino-4-(2-chloro-4-fluorophenyl)butanoic acid
CID 84695091
(2S)-2-amino-2-(2-chloro-4-fluorophenyl)acetic acid
CID 66510702
3-[1-(2-chloro-4-fluorophenyl)ethylcarbamoylamino]propanoic acid
CID 122002830
(3S)-3-amino-3-(2-chloro-4-fluorophenyl)-2,2-difluoropropan-1-ol
CID 131260028
2-(2-chloro-4-fluorophenyl)propanamide
CID 155026296
ethyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)-2,2-difluoropropanoate
CID 171241064
methyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)propanoate
CID 103694392
3-[1-(2-chloro-4-fluorophenyl)ethylamino]propane-1,2-diol
CID 66175056
N-[2-(2-chloro-4-fluorophenyl)ethyl]-2-(methanesulfonamido)-2-methylpropanamide
CID 71929526

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropyl]amino]-2,3-dihydroxy-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[[2-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropyl]amino]-2,3-dihydroxy-2,3-dimethyl-4-oxobutanoic acid (CID 167837711) is 4-[[2-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropyl]amino]-2,3-dihydroxy-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropyl]amino]-2,3-dihydroxy-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[2-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropyl]amino]-2,3-dihydroxy-2,3-dimethyl-4-oxobutanoic acid is CC(O)(C(=O)O)C(C)(O)C(=O)NCC(c1ccc(F)cc1Cl)C(F)(F)F.
What is the InChIKey of 4-[[2-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropyl]amino]-2,3-dihydroxy-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is IWMZZSAFAWJXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF4NO5/c1-13(25,14(2,26)12(23)24)11(22)21-6-9(15(18,19)20)8-4-3-7(17)5-10(8)16/h3-5,9,25-26H,6H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 4-[[2-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropyl]amino]-2,3-dihydroxy-2,3-dimethyl-4-oxobutanoic acid?
4-[[2-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropyl]amino]-2,3-dihydroxy-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 401.74 g/mol, XLogP of 1.83, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropyl]amino]-2,3-dihydroxy-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 167837711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).