methyl 3-(dibenzylamino)-3-fluoro-2-(trifluoromethyl)prop-2-enoate

C19H17F4NO2 — CID 171792525

IUPACmethyl 3-(dibenzylamino)-3-fluoro-2-(trifluoromethyl)prop-2-enoate
SMILESCOC(=O)C(=C(F)N(Cc1ccccc1)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C19H17F4NO2/c1-26-18(25)16(19(21,22)23)17(20)24(12-14-8-4-2-5-9-14)13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3
InChIKeyCNHBSZIIGKHSSP-UHFFFAOYSA-N
MW367.34 g/mol
LogP4.61
Rot. Bonds6

About methyl 3-(dibenzylamino)-3-fluoro-2-(trifluoromethyl)prop-2-enoate

methyl 3-(dibenzylamino)-3-fluoro-2-(trifluoromethyl)prop-2-enoate (PubChem CID 171792525) has the molecular formula C19H17F4NO2 and a molecular weight of 367.34 g/mol. Its IUPAC name is methyl 3-(dibenzylamino)-3-fluoro-2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(dibenzylamino)-3-fluoro-2-(trifluoromethyl)prop-2-enoate
PubChem CID171792525
Molecular FormulaC19H17F4NO2
Molecular Weight367.34 g/mol
Exact Mass367.12
IUPAC Namemethyl 3-(dibenzylamino)-3-fluoro-2-(trifluoromethyl)prop-2-enoate
SMILESCOC(=O)C(=C(F)N(Cc1ccccc1)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C19H17F4NO2/c1-26-18(25)16(19(21,22)23)17(20)24(12-14-8-4-2-5-9-14)13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3
InChIKeyCNHBSZIIGKHSSP-UHFFFAOYSA-N
XLogP4.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
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

(111C)methyl N,N-dibenzylcarbamate
CID 10106358
benzyl(methoxymethyl)carbamic acid
CID 67355531
methyl 2-[acetyl(benzyl)amino]prop-2-enoate
CID 11776154
N-benzyl-N-[2-(dimethylamino)ethyl]-2,2,2-trifluoroacetamide
CID 60707749
dibenzyl (2E,4E)-2,5-difluoro-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate
CID 102108055
methyl N-benzyl-N-methoxycarbonylcarbamate
CID 23462472
N-benzyl-2,2,2-trifluoro-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)acetamide
CID 102119023
N-benzyl-2,2,2-trifluoro-N-methylacetamide;O-methoxyhydroxylamine
CID 90893510
[(2S)-2-aminopropyl]-benzylcarbamic acid;2,2,2-trifluoroacetic acid
CID 138610897
2-[benzyl(2-methoxyethyl)amino]-2-oxoacetic acid
CID 127020353
methyl 2-[benzyl-(4-hydroxybenzoyl)amino]prop-2-enoate
CID 71494026
dimethyl 2-[1-(dibenzylamino)dodecylidene]propanedioate
CID 102600394

Frequently Asked Questions

What is the IUPAC name of methyl 3-(dibenzylamino)-3-fluoro-2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of methyl 3-(dibenzylamino)-3-fluoro-2-(trifluoromethyl)prop-2-enoate (CID 171792525) is methyl 3-(dibenzylamino)-3-fluoro-2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(dibenzylamino)-3-fluoro-2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for methyl 3-(dibenzylamino)-3-fluoro-2-(trifluoromethyl)prop-2-enoate is COC(=O)C(=C(F)N(Cc1ccccc1)Cc1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 3-(dibenzylamino)-3-fluoro-2-(trifluoromethyl)prop-2-enoate?
The InChIKey is CNHBSZIIGKHSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4NO2/c1-26-18(25)16(19(21,22)23)17(20)24(12-14-8-4-2-5-9-14)13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3.
What are the key properties of methyl 3-(dibenzylamino)-3-fluoro-2-(trifluoromethyl)prop-2-enoate?
methyl 3-(dibenzylamino)-3-fluoro-2-(trifluoromethyl)prop-2-enoate has a molecular weight of 367.34 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dibenzylamino)-3-fluoro-2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 171792525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).