3-(2,4-difluorophenyl)imino-2-(3,4,6-trifluoro-2-methylbenzoyl)pentanoic acid

C19H14F5NO3 — CID 57165872

IUPAC3-(2,4-difluorophenyl)imino-2-(3,4,6-trifluoro-2-methylbenzoyl)pentanoic acid
SMILESCC/C(=N\c1ccc(F)cc1F)C(C(=O)O)C(=O)c1c(F)cc(F)c(F)c1C
InChIInChI=1S/C19H14F5NO3/c1-3-13(25-14-5-4-9(20)6-10(14)21)16(19(27)28)18(26)15-8(2)17(24)12(23)7-11(15)22/h4-7,16H,3H2,1-2H3,(H,27,28)/b25-13+
InChIKeyKLYQJEWWXKXWMA-DHRITJCHSA-N
MW399.32 g/mol
LogP4.76
Rot. Bonds6

About 3-(2,4-difluorophenyl)imino-2-(3,4,6-trifluoro-2-methylbenzoyl)pentanoic acid

3-(2,4-difluorophenyl)imino-2-(3,4,6-trifluoro-2-methylbenzoyl)pentanoic acid (PubChem CID 57165872) has the molecular formula C19H14F5NO3 and a molecular weight of 399.32 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)imino-2-(3,4,6-trifluoro-2-methylbenzoyl)pentanoic acid.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)imino-2-(3,4,6-trifluoro-2-methylbenzoyl)pentanoic acid
PubChem CID57165872
Molecular FormulaC19H14F5NO3
Molecular Weight399.32 g/mol
Exact Mass399.09
IUPAC Name3-(2,4-difluorophenyl)imino-2-(3,4,6-trifluoro-2-methylbenzoyl)pentanoic acid
SMILESCC/C(=N\c1ccc(F)cc1F)C(C(=O)O)C(=O)c1c(F)cc(F)c(F)c1C
InChIInChI=1S/C19H14F5NO3/c1-3-13(25-14-5-4-9(20)6-10(14)21)16(19(27)28)18(26)15-8(2)17(24)12(23)7-11(15)22/h4-7,16H,3H2,1-2H3,(H,27,28)/b25-13+
InChIKeyKLYQJEWWXKXWMA-DHRITJCHSA-N
XLogP4.76
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoic acid
CID 135613035
2-[(2,4-difluorophenyl)diazenyl]pentanoic acid
CID 91091772
ethyl 3-(2,4-difluoroanilino)-3-(2,4-difluorophenyl)iminopropanoate
CID 91743651
2-(2,4-difluorobenzoyl)propanedioic acid
CID 19379743
(2R)-2-[(2,4-difluorophenyl)methyl]butanoic acid
CID 94371784
2-[(5-fluoro-2-methylphenyl)methyl]butanoic acid
CID 105372500
(2,4-difluorophenyl) propanoate
CID 18525986
3-(2,5-difluoro-N-propylanilino)-2-methylpropanoic acid
CID 82317919
2-(diethylamino)-2-(2,4-difluorophenyl)acetic acid
CID 43803709
ethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 149163279
2-(2,3,5,6-tetrafluorophenyl)butanoic acid
CID 130134734
N-(4-fluoro-2-methylphenyl)propanimidoyl bromide
CID 154643488

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)imino-2-(3,4,6-trifluoro-2-methylbenzoyl)pentanoic acid?
The IUPAC name of 3-(2,4-difluorophenyl)imino-2-(3,4,6-trifluoro-2-methylbenzoyl)pentanoic acid (CID 57165872) is 3-(2,4-difluorophenyl)imino-2-(3,4,6-trifluoro-2-methylbenzoyl)pentanoic acid.
What is the SMILES notation for 3-(2,4-difluorophenyl)imino-2-(3,4,6-trifluoro-2-methylbenzoyl)pentanoic acid?
The canonical SMILES for 3-(2,4-difluorophenyl)imino-2-(3,4,6-trifluoro-2-methylbenzoyl)pentanoic acid is CC/C(=N\c1ccc(F)cc1F)C(C(=O)O)C(=O)c1c(F)cc(F)c(F)c1C.
What is the InChIKey of 3-(2,4-difluorophenyl)imino-2-(3,4,6-trifluoro-2-methylbenzoyl)pentanoic acid?
The InChIKey is KLYQJEWWXKXWMA-DHRITJCHSA-N. The full InChI is InChI=1S/C19H14F5NO3/c1-3-13(25-14-5-4-9(20)6-10(14)21)16(19(27)28)18(26)15-8(2)17(24)12(23)7-11(15)22/h4-7,16H,3H2,1-2H3,(H,27,28)/b25-13+.
What are the key properties of 3-(2,4-difluorophenyl)imino-2-(3,4,6-trifluoro-2-methylbenzoyl)pentanoic acid?
3-(2,4-difluorophenyl)imino-2-(3,4,6-trifluoro-2-methylbenzoyl)pentanoic acid has a molecular weight of 399.32 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)imino-2-(3,4,6-trifluoro-2-methylbenzoyl)pentanoic acid is sourced from PubChem (CID 57165872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).