ethyl (E)-3-[4-(benzylamino)-3-(trifluoromethyl)phenyl]prop-2-enoate

C19H18F3NO2 — CID 176435950

IUPACethyl (E)-3-[4-(benzylamino)-3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1=CC(=C(C=C1)NCC2=CC=CC=C2)C(F)(F)F
InChIInChI=1S/C19H18F3NO2/c1-2-25-18(24)11-9-14-8-10-17(16(12-14)19(20,21)22)23-13-15-6-4-3-5-7-15/h3-12,23H,2,13H2,1H3/b11-9+
InChIKeyNYIWGPMOLXBWBS-PKNBQFBNSA-N
MW349.30 g/mol
LogP4.90
Rot. Bonds7

About ethyl (E)-3-[4-(benzylamino)-3-(trifluoromethyl)phenyl]prop-2-enoate

ethyl (E)-3-[4-(benzylamino)-3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 176435950) has the molecular formula C19H18F3NO2 and a molecular weight of 349.30 g/mol. Its IUPAC name is ethyl (E)-3-[4-(benzylamino)-3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(benzylamino)-3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID176435950
Molecular FormulaC19H18F3NO2
Molecular Weight349.30 g/mol
Exact Mass349.13
IUPAC Nameethyl (E)-3-[4-(benzylamino)-3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1=CC(=C(C=C1)NCC2=CC=CC=C2)C(F)(F)F
InChIInChI=1S/C19H18F3NO2/c1-2-25-18(24)11-9-14-8-10-17(16(12-14)19(20,21)22)23-13-15-6-4-3-5-7-15/h3-12,23H,2,13H2,1H3/b11-9+
InChIKeyNYIWGPMOLXBWBS-PKNBQFBNSA-N
XLogP4.90
TPSA38.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity444

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-Diethyl 2-{[(2,4-dimethylphenyl)amino]methylidene}propanedioate
CID 3833828
[2-(2-methylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2347750
ethyl (E)-4-[2-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]phenyl]anilino]-4-oxobut-2-enoate
CID 5730500
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2347804
methyl 2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetate
CID 53886868
(E)-Ethyl 3-(2-amino-5-(trifluoromethyl)phenyl)acrylate
CID 86649426
ethyl (Z)-3-(4-fluoroanilino)-3-phenylprop-2-enoate
CID 102036367
ethyl (Z)-3-phenyl-3-[4-(trifluoromethyl)anilino]prop-2-enoate
CID 139253528
Z-3-phenyl-3-phenylamino acrylic acid ethylester
CID 5381921
ethyl (E)-3-anilino-3-phenylprop-2-enoate
CID 5475010
2,2,3,3-tetrafluoropropyl (E)-4-(4-methylanilino)-4-oxobut-2-enoate
CID 2297717
butyl (Z)-3-[2-(trifluoromethyl)anilino]prop-2-enoate
CID 71733806

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(benzylamino)-3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(benzylamino)-3-(trifluoromethyl)phenyl]prop-2-enoate (CID 176435950) is ethyl (E)-3-[4-(benzylamino)-3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(benzylamino)-3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(benzylamino)-3-(trifluoromethyl)phenyl]prop-2-enoate is CCOC(=O)/C=C/C1=CC(=C(C=C1)NCC2=CC=CC=C2)C(F)(F)F.
What is the InChIKey of ethyl (E)-3-[4-(benzylamino)-3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is NYIWGPMOLXBWBS-PKNBQFBNSA-N. The full InChI is InChI=1S/C19H18F3NO2/c1-2-25-18(24)11-9-14-8-10-17(16(12-14)19(20,21)22)23-13-15-6-4-3-5-7-15/h3-12,23H,2,13H2,1H3/b11-9+.
What are the key properties of ethyl (E)-3-[4-(benzylamino)-3-(trifluoromethyl)phenyl]prop-2-enoate?
ethyl (E)-3-[4-(benzylamino)-3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 349.30 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(benzylamino)-3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 176435950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).