ethyl 3-[3,5-bis(trifluoromethyl)anilino]-2-nitroprop-2-enoate

C13H10F6N2O4 — CID 3811461

IUPACethyl 3-[3,5-bis(trifluoromethyl)anilino]-2-nitroprop-2-enoate
SMILESCCOC(=O)C(=CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[N+](=O)[O-]
InChIInChI=1S/C13H10F6N2O4/c1-2-25-11(22)10(21(23)24)6-20-9-4-7(12(14,15)16)3-8(5-9)13(17,18)19/h3-6,20H,2H2,1H3
InChIKeyURLJQKLFHVTUFX-UHFFFAOYSA-N
MW372.22 g/mol
LogP3.82
Rot. Bonds5

About ethyl 3-[3,5-bis(trifluoromethyl)anilino]-2-nitroprop-2-enoate

ethyl 3-[3,5-bis(trifluoromethyl)anilino]-2-nitroprop-2-enoate (PubChem CID 3811461) has the molecular formula C13H10F6N2O4 and a molecular weight of 372.22 g/mol. Its IUPAC name is ethyl 3-[3,5-bis(trifluoromethyl)anilino]-2-nitroprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[3,5-bis(trifluoromethyl)anilino]-2-nitroprop-2-enoate
PubChem CID3811461
Molecular FormulaC13H10F6N2O4
Molecular Weight372.22 g/mol
Exact Mass372.05
IUPAC Nameethyl 3-[3,5-bis(trifluoromethyl)anilino]-2-nitroprop-2-enoate
SMILESCCOC(=O)C(=CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[N+](=O)[O-]
InChIInChI=1S/C13H10F6N2O4/c1-2-25-11(22)10(21(23)24)6-20-9-4-7(12(14,15)16)3-8(5-9)13(17,18)19/h3-6,20H,2H2,1H3
InChIKeyURLJQKLFHVTUFX-UHFFFAOYSA-N
XLogP3.82
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 (Z)-3-(4-bromo-2-methoxyanilino)-2-nitroprop-2-enoate
CID 146279109
N-[2-(4-methylphenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline
CID 3788859
ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropanoate
CID 18370574
ethyl (E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoate
CID 2150064
ethyl 3-[[5-bromo-3-(difluoromethoxy)-2-pyridinyl]amino]-2-nitroprop-2-enoate
CID 153296468
ethyl (2E)-2-[[3,5-bis(trifluoromethyl)benzoyl]hydrazinylidene]propanoate
CID 142705383
N-[(E)-2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline
CID 6030682
ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 76738963
ethyl 2-[2-nitro-5-(trifluoromethyl)anilino]-2-oxoacetate
CID 19990445
ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate
CID 45034304
ethyl 3-(4-bromophenyl)-2-nitroprop-2-enoate
CID 75299981
diethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propanedioate
CID 33240327

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3,5-bis(trifluoromethyl)anilino]-2-nitroprop-2-enoate?
The IUPAC name of ethyl 3-[3,5-bis(trifluoromethyl)anilino]-2-nitroprop-2-enoate (CID 3811461) is ethyl 3-[3,5-bis(trifluoromethyl)anilino]-2-nitroprop-2-enoate.
What is the SMILES notation for ethyl 3-[3,5-bis(trifluoromethyl)anilino]-2-nitroprop-2-enoate?
The canonical SMILES for ethyl 3-[3,5-bis(trifluoromethyl)anilino]-2-nitroprop-2-enoate is CCOC(=O)C(=CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[N+](=O)[O-].
What is the InChIKey of ethyl 3-[3,5-bis(trifluoromethyl)anilino]-2-nitroprop-2-enoate?
The InChIKey is URLJQKLFHVTUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F6N2O4/c1-2-25-11(22)10(21(23)24)6-20-9-4-7(12(14,15)16)3-8(5-9)13(17,18)19/h3-6,20H,2H2,1H3.
What are the key properties of ethyl 3-[3,5-bis(trifluoromethyl)anilino]-2-nitroprop-2-enoate?
ethyl 3-[3,5-bis(trifluoromethyl)anilino]-2-nitroprop-2-enoate has a molecular weight of 372.22 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3,5-bis(trifluoromethyl)anilino]-2-nitroprop-2-enoate is sourced from PubChem (CID 3811461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).