ethyl 4,4,4-trifluoro-2-[(2-fluorophenyl)carbamoyl]-3-(nitromethyl)-3-phenylbutanoate

C20H18F4N2O5 — CID 175106453

IUPACethyl 4,4,4-trifluoro-2-[(2-fluorophenyl)carbamoyl]-3-(nitromethyl)-3-phenylbutanoate
SMILESCCOC(=O)C(C(=O)Nc1ccccc1F)C(C[N+](=O)[O-])(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H18F4N2O5/c1-2-31-18(28)16(17(27)25-15-11-7-6-10-14(15)21)19(12-26(29)30,20(22,23)24)13-8-4-3-5-9-13/h3-11,16H,2,12H2,1H3,(H,25,27)
InChIKeyLHRICCZBAMHXRK-UHFFFAOYSA-N
MW442.37 g/mol
LogP3.72
Rot. Bonds8

About ethyl 4,4,4-trifluoro-2-[(2-fluorophenyl)carbamoyl]-3-(nitromethyl)-3-phenylbutanoate

ethyl 4,4,4-trifluoro-2-[(2-fluorophenyl)carbamoyl]-3-(nitromethyl)-3-phenylbutanoate (PubChem CID 175106453) has the molecular formula C20H18F4N2O5 and a molecular weight of 442.37 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-2-[(2-fluorophenyl)carbamoyl]-3-(nitromethyl)-3-phenylbutanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-2-[(2-fluorophenyl)carbamoyl]-3-(nitromethyl)-3-phenylbutanoate
PubChem CID175106453
Molecular FormulaC20H18F4N2O5
Molecular Weight442.37 g/mol
Exact Mass442.12
IUPAC Nameethyl 4,4,4-trifluoro-2-[(2-fluorophenyl)carbamoyl]-3-(nitromethyl)-3-phenylbutanoate
SMILESCCOC(=O)C(C(=O)Nc1ccccc1F)C(C[N+](=O)[O-])(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H18F4N2O5/c1-2-31-18(28)16(17(27)25-15-11-7-6-10-14(15)21)19(12-26(29)30,20(22,23)24)13-8-4-3-5-9-13/h3-11,16H,2,12H2,1H3,(H,25,27)
InChIKeyLHRICCZBAMHXRK-UHFFFAOYSA-N
XLogP3.72
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-[(2-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate
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(2R)-N-(2-fluorophenyl)-2-phenylbutanamide
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N-(2-fluorophenyl)-2-phenylbutanamide
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ethyl 2-(2-hydroxyanilino)-3-nitropropanoate
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ethyl N-[1,1,1,3,3,3-hexafluoro-2-(2-fluoroanilino)propan-2-yl]carbamate
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2-amino-N-(2-fluorophenyl)propanamide;hydrochloride
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ethyl 2-benzamido-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 2170543

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-2-[(2-fluorophenyl)carbamoyl]-3-(nitromethyl)-3-phenylbutanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-2-[(2-fluorophenyl)carbamoyl]-3-(nitromethyl)-3-phenylbutanoate (CID 175106453) is ethyl 4,4,4-trifluoro-2-[(2-fluorophenyl)carbamoyl]-3-(nitromethyl)-3-phenylbutanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-2-[(2-fluorophenyl)carbamoyl]-3-(nitromethyl)-3-phenylbutanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-2-[(2-fluorophenyl)carbamoyl]-3-(nitromethyl)-3-phenylbutanoate is CCOC(=O)C(C(=O)Nc1ccccc1F)C(C[N+](=O)[O-])(c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-2-[(2-fluorophenyl)carbamoyl]-3-(nitromethyl)-3-phenylbutanoate?
The InChIKey is LHRICCZBAMHXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N2O5/c1-2-31-18(28)16(17(27)25-15-11-7-6-10-14(15)21)19(12-26(29)30,20(22,23)24)13-8-4-3-5-9-13/h3-11,16H,2,12H2,1H3,(H,25,27).
What are the key properties of ethyl 4,4,4-trifluoro-2-[(2-fluorophenyl)carbamoyl]-3-(nitromethyl)-3-phenylbutanoate?
ethyl 4,4,4-trifluoro-2-[(2-fluorophenyl)carbamoyl]-3-(nitromethyl)-3-phenylbutanoate has a molecular weight of 442.37 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-2-[(2-fluorophenyl)carbamoyl]-3-(nitromethyl)-3-phenylbutanoate is sourced from PubChem (CID 175106453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).