ethyl 4,4,4-trifluoro-3-(2-iodo-4-nitrophenyl)iminobutanoate

C12H10F3IN2O4 — CID 23243985

IUPACethyl 4,4,4-trifluoro-3-(2-iodo-4-nitrophenyl)iminobutanoate
SMILESCCOC(=O)C/C(=N\c1ccc([N+](=O)[O-])cc1I)C(F)(F)F
InChIInChI=1S/C12H10F3IN2O4/c1-2-22-11(19)6-10(12(13,14)15)17-9-4-3-7(18(20)21)5-8(9)16/h3-5H,2,6H2,1H3/b17-10+
InChIKeyLWTYWTRMBRIMTF-LICLKQGHSA-N
MW430.12 g/mol
LogP3.79
Rot. Bonds5

About ethyl 4,4,4-trifluoro-3-(2-iodo-4-nitrophenyl)iminobutanoate

ethyl 4,4,4-trifluoro-3-(2-iodo-4-nitrophenyl)iminobutanoate (PubChem CID 23243985) has the molecular formula C12H10F3IN2O4 and a molecular weight of 430.12 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-(2-iodo-4-nitrophenyl)iminobutanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-(2-iodo-4-nitrophenyl)iminobutanoate
PubChem CID23243985
Molecular FormulaC12H10F3IN2O4
Molecular Weight430.12 g/mol
Exact Mass429.96
IUPAC Nameethyl 4,4,4-trifluoro-3-(2-iodo-4-nitrophenyl)iminobutanoate
SMILESCCOC(=O)C/C(=N\c1ccc([N+](=O)[O-])cc1I)C(F)(F)F
InChIInChI=1S/C12H10F3IN2O4/c1-2-22-11(19)6-10(12(13,14)15)17-9-4-3-7(18(20)21)5-8(9)16/h3-5H,2,6H2,1H3/b17-10+
InChIKeyLWTYWTRMBRIMTF-LICLKQGHSA-N
XLogP3.79
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.12
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-nitro-2-(trifluoromethoxy)phenyl]acetate
CID 171028760
ethyl 2-[ethyl-(2-iodo-5-nitrobenzoyl)amino]acetate
CID 61073740
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 12678067
ethyl 2-(2-fluoro-4-nitrophenoxy)acetate
CID 43259205
ethyl 4-(2-methyl-4-nitrophenyl)but-3-ynoate
CID 170471708
diethyl (3Z)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxohexanedioate
CID 42647602
2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate
CID 173386473
ethyl (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]pentanoate
CID 43835354
ethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid
CID 158664994
ethyl 2-[(2-methyl-4-nitrophenyl)carbamoylamino]acetate
CID 60638880
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
1-O-ethyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate
CID 91702423

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-(2-iodo-4-nitrophenyl)iminobutanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-(2-iodo-4-nitrophenyl)iminobutanoate (CID 23243985) is ethyl 4,4,4-trifluoro-3-(2-iodo-4-nitrophenyl)iminobutanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-(2-iodo-4-nitrophenyl)iminobutanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-(2-iodo-4-nitrophenyl)iminobutanoate is CCOC(=O)C/C(=N\c1ccc([N+](=O)[O-])cc1I)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-(2-iodo-4-nitrophenyl)iminobutanoate?
The InChIKey is LWTYWTRMBRIMTF-LICLKQGHSA-N. The full InChI is InChI=1S/C12H10F3IN2O4/c1-2-22-11(19)6-10(12(13,14)15)17-9-4-3-7(18(20)21)5-8(9)16/h3-5H,2,6H2,1H3/b17-10+.
What are the key properties of ethyl 4,4,4-trifluoro-3-(2-iodo-4-nitrophenyl)iminobutanoate?
ethyl 4,4,4-trifluoro-3-(2-iodo-4-nitrophenyl)iminobutanoate has a molecular weight of 430.12 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-(2-iodo-4-nitrophenyl)iminobutanoate is sourced from PubChem (CID 23243985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).