ethyl (E)-3-(3-bromoanilino)-4,4,4-trifluorobut-2-enoate

C12H11BrF3NO2 — CID 166444307

IUPACethyl (E)-3-(3-bromoanilino)-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(/Nc1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C12H11BrF3NO2/c1-2-19-11(18)7-10(12(14,15)16)17-9-5-3-4-8(13)6-9/h3-7,17H,2H2,1H3/b10-7+
InChIKeyRZNRRTFXGAOKQN-JXMROGBWSA-N
MW338.12 g/mol
LogP3.87
Rot. Bonds4

About ethyl (E)-3-(3-bromoanilino)-4,4,4-trifluorobut-2-enoate

ethyl (E)-3-(3-bromoanilino)-4,4,4-trifluorobut-2-enoate (PubChem CID 166444307) has the molecular formula C12H11BrF3NO2 and a molecular weight of 338.12 g/mol. Its IUPAC name is ethyl (E)-3-(3-bromoanilino)-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(3-bromoanilino)-4,4,4-trifluorobut-2-enoate
PubChem CID166444307
Molecular FormulaC12H11BrF3NO2
Molecular Weight338.12 g/mol
Exact Mass336.99
IUPAC Nameethyl (E)-3-(3-bromoanilino)-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(/Nc1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C12H11BrF3NO2/c1-2-19-11(18)7-10(12(14,15)16)17-9-5-3-4-8(13)6-9/h3-7,17H,2H2,1H3/b10-7+
InChIKeyRZNRRTFXGAOKQN-JXMROGBWSA-N
XLogP3.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.12
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-(4-fluoroanilino)crotonate
CID 5708448
4-O-[2-(3-bromoanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 5896753
[2-(3-bromoanilino)-2-oxoethyl] (E)-but-2-enoate
CID 6022464
Ethyl 3-anilinocrotonate
CID 735753
ethyl (Z)-3-anilinobut-2-enoate
CID 5399016
3-Phenylamino-but-2-enoic acid ethyl ester
CID 94928
(Z)-Ethyl 3-((4-fluorophenyl)amino)but-2-enoate
CID 5811492
Ethyl 4,4,4-trifluoro-3-(phenylamino)but-2-enoate
CID 15150442
3-Anilino-4,4,4-trifluoro-2-butenoic acid ethyl ester
CID 21594334
methyl (Z)-3-(4-fluoroanilino)but-2-enoate
CID 50901871
Fumaric acid, (p-bromoanilino)-, diethyl ester
CID 21160908
CID 292572
CID 292572

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(3-bromoanilino)-4,4,4-trifluorobut-2-enoate?
The IUPAC name of ethyl (E)-3-(3-bromoanilino)-4,4,4-trifluorobut-2-enoate (CID 166444307) is ethyl (E)-3-(3-bromoanilino)-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for ethyl (E)-3-(3-bromoanilino)-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for ethyl (E)-3-(3-bromoanilino)-4,4,4-trifluorobut-2-enoate is CCOC(=O)/C=C(/Nc1cccc(Br)c1)C(F)(F)F.
What is the InChIKey of ethyl (E)-3-(3-bromoanilino)-4,4,4-trifluorobut-2-enoate?
The InChIKey is RZNRRTFXGAOKQN-JXMROGBWSA-N. The full InChI is InChI=1S/C12H11BrF3NO2/c1-2-19-11(18)7-10(12(14,15)16)17-9-5-3-4-8(13)6-9/h3-7,17H,2H2,1H3/b10-7+.
What are the key properties of ethyl (E)-3-(3-bromoanilino)-4,4,4-trifluorobut-2-enoate?
ethyl (E)-3-(3-bromoanilino)-4,4,4-trifluorobut-2-enoate has a molecular weight of 338.12 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(3-bromoanilino)-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 166444307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).