methyl 3-(N-benzylanilino)-3-fluoro-2-(trifluoromethyl)prop-2-enoate

C18H15F4NO2 — CID 178144850

IUPACmethyl 3-(N-benzylanilino)-3-fluoro-2-(trifluoromethyl)prop-2-enoate
SMILESCOC(=O)C(=C(F)N(Cc1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H15F4NO2/c1-25-17(24)15(18(20,21)22)16(19)23(14-10-6-3-7-11-14)12-13-8-4-2-5-9-13/h2-11H,12H2,1H3
InChIKeyLPEVMGNMNVXPBD-UHFFFAOYSA-N
MW353.32 g/mol
LogP4.61
Rot. Bonds5

About methyl 3-(N-benzylanilino)-3-fluoro-2-(trifluoromethyl)prop-2-enoate

methyl 3-(N-benzylanilino)-3-fluoro-2-(trifluoromethyl)prop-2-enoate (PubChem CID 178144850) has the molecular formula C18H15F4NO2 and a molecular weight of 353.32 g/mol. Its IUPAC name is methyl 3-(N-benzylanilino)-3-fluoro-2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(N-benzylanilino)-3-fluoro-2-(trifluoromethyl)prop-2-enoate
PubChem CID178144850
Molecular FormulaC18H15F4NO2
Molecular Weight353.32 g/mol
Exact Mass353.10
IUPAC Namemethyl 3-(N-benzylanilino)-3-fluoro-2-(trifluoromethyl)prop-2-enoate
SMILESCOC(=O)C(=C(F)N(Cc1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H15F4NO2/c1-25-17(24)15(18(20,21)22)16(19)23(14-10-6-3-7-11-14)12-13-8-4-2-5-9-13/h2-11H,12H2,1H3
InChIKeyLPEVMGNMNVXPBD-UHFFFAOYSA-N
XLogP4.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

Acetic acid 2,2,2-trifluoro-1-{[(3-fluoro-phenyl)-(3-trifluoromethyl-benzyl)-amino]-methyl}-ethyl ester
CID 11015376
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CID 134147936
ethyl (Z)-3-phenyl-3-[4-(trifluoromethyl)anilino]prop-2-enoate
CID 139253528
methyl (Z)-3-anilino-3-phenylprop-2-enoate
CID 10999567
2-(N-Ethyl-N-tolylamino)ethanol, pentafluoropropionate
CID 91719554
Dimethyl 2-[[2-[(4-fluorophenyl)methyl-methylamino]phenyl]methylidene]propanedioate
CID 51051191
methyl (Z)-3-(3-methylphenyl)-4-[2-(trifluoromethyl)anilino]but-2-enoate
CID 134850534
methyl (Z)-3-phenyl-4-[2-(trifluoromethyl)anilino]but-2-enoate
CID 134850914
Ethyl 1,2-diphenyl-5-(trifluoromethyl)-2,3-dihydroazepine-6-carboxylate
CID 138963936
ethyl (E)-3-(N-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]anilino)prop-2-enoate
CID 154709354
prop-2-enyl N-benzyl-N-phenylcarbamate
CID 70608601
bis(2,2,2-trifluoroethyl) 2-[(N,4-dimethylanilino)-methoxymethylidene]propanedioate
CID 10993676

Frequently Asked Questions

What is the IUPAC name of methyl 3-(N-benzylanilino)-3-fluoro-2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of methyl 3-(N-benzylanilino)-3-fluoro-2-(trifluoromethyl)prop-2-enoate (CID 178144850) is methyl 3-(N-benzylanilino)-3-fluoro-2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(N-benzylanilino)-3-fluoro-2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for methyl 3-(N-benzylanilino)-3-fluoro-2-(trifluoromethyl)prop-2-enoate is COC(=O)C(=C(F)N(Cc1ccccc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 3-(N-benzylanilino)-3-fluoro-2-(trifluoromethyl)prop-2-enoate?
The InChIKey is LPEVMGNMNVXPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4NO2/c1-25-17(24)15(18(20,21)22)16(19)23(14-10-6-3-7-11-14)12-13-8-4-2-5-9-13/h2-11H,12H2,1H3.
What are the key properties of methyl 3-(N-benzylanilino)-3-fluoro-2-(trifluoromethyl)prop-2-enoate?
methyl 3-(N-benzylanilino)-3-fluoro-2-(trifluoromethyl)prop-2-enoate has a molecular weight of 353.32 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(N-benzylanilino)-3-fluoro-2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 178144850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).