methyl (Z)-3-(4-bromophenyl)-4-[2-(trifluoromethyl)anilino]but-2-enoate

C18H15BrF3NO2 — CID 134850920

IUPACmethyl (Z)-3-(4-bromophenyl)-4-[2-(trifluoromethyl)anilino]but-2-enoate
SMILESCOC(=O)/C=C(\CNc1ccccc1C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C18H15BrF3NO2/c1-25-17(24)10-13(12-6-8-14(19)9-7-12)11-23-16-5-3-2-4-15(16)18(20,21)22/h2-10,23H,11H2,1H3/b13-10+
InChIKeyMODGWXHVRLXHEA-JLHYYAGUSA-N
MW414.22 g/mol
LogP5.14
Rot. Bonds5

About methyl (Z)-3-(4-bromophenyl)-4-[2-(trifluoromethyl)anilino]but-2-enoate

methyl (Z)-3-(4-bromophenyl)-4-[2-(trifluoromethyl)anilino]but-2-enoate (PubChem CID 134850920) has the molecular formula C18H15BrF3NO2 and a molecular weight of 414.22 g/mol. Its IUPAC name is methyl (Z)-3-(4-bromophenyl)-4-[2-(trifluoromethyl)anilino]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(4-bromophenyl)-4-[2-(trifluoromethyl)anilino]but-2-enoate
PubChem CID134850920
Molecular FormulaC18H15BrF3NO2
Molecular Weight414.22 g/mol
Exact Mass413.02
IUPAC Namemethyl (Z)-3-(4-bromophenyl)-4-[2-(trifluoromethyl)anilino]but-2-enoate
SMILESCOC(=O)/C=C(\CNc1ccccc1C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C18H15BrF3NO2/c1-25-17(24)10-13(12-6-8-14(19)9-7-12)11-23-16-5-3-2-4-15(16)18(20,21)22/h2-10,23H,11H2,1H3/b13-10+
InChIKeyMODGWXHVRLXHEA-JLHYYAGUSA-N
XLogP5.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.22
LogP ≤ 55.14
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

methyl 2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetate
CID 53886868
methyl (Z)-3-(3-methylphenyl)-4-[2-(trifluoromethyl)anilino]but-2-enoate
CID 134850534
4-(4-bromophenyl)-2-[2-(trifluoromethyl)phenyl]-3H-oxazin-6-one
CID 134850537
methyl (Z)-3-phenyl-4-[2-(trifluoromethyl)anilino]but-2-enoate
CID 134850914
ethyl (Z)-3-(4-bromoanilino)-3-phenylprop-2-enoate
CID 11688796
[(Z)-4,4-Difluoro-2,3,4,5-tetrahydro-1H-1-benzazepine-5-ylidene]acetic acid methyl ester
CID 11207506
butyl (E)-3-(4-bromoanilino)-3-(3-fluorophenyl)prop-2-enoate
CID 68882196
3-(4-Bromophenylamino)-3-(3-fluorophenyl)-acrylic acid butyl ester
CID 68882197
Ethyl 3-bromo-3-[2-fluoro-4-(prop-2-enylamino)phenyl]prop-2-enoate
CID 88761339
methyl (2Z)-(4,4,7-trifluoro-1,2,3,4-tetrahydro-5H-1-benzazepin-5-ylidene)acetate
CID 118081062
(E)-methyl 3-(2-(3-(trifluoromethyl)benzylamino)phenyl)acrylate
CID 122514550
Methyl 3-[3-[(4-bromo-2-fluorophenyl)methylamino]phenyl]prop-2-enoate
CID 123495661

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(4-bromophenyl)-4-[2-(trifluoromethyl)anilino]but-2-enoate?
The IUPAC name of methyl (Z)-3-(4-bromophenyl)-4-[2-(trifluoromethyl)anilino]but-2-enoate (CID 134850920) is methyl (Z)-3-(4-bromophenyl)-4-[2-(trifluoromethyl)anilino]but-2-enoate.
What is the SMILES notation for methyl (Z)-3-(4-bromophenyl)-4-[2-(trifluoromethyl)anilino]but-2-enoate?
The canonical SMILES for methyl (Z)-3-(4-bromophenyl)-4-[2-(trifluoromethyl)anilino]but-2-enoate is COC(=O)/C=C(\CNc1ccccc1C(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of methyl (Z)-3-(4-bromophenyl)-4-[2-(trifluoromethyl)anilino]but-2-enoate?
The InChIKey is MODGWXHVRLXHEA-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H15BrF3NO2/c1-25-17(24)10-13(12-6-8-14(19)9-7-12)11-23-16-5-3-2-4-15(16)18(20,21)22/h2-10,23H,11H2,1H3/b13-10+.
What are the key properties of methyl (Z)-3-(4-bromophenyl)-4-[2-(trifluoromethyl)anilino]but-2-enoate?
methyl (Z)-3-(4-bromophenyl)-4-[2-(trifluoromethyl)anilino]but-2-enoate has a molecular weight of 414.22 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(4-bromophenyl)-4-[2-(trifluoromethyl)anilino]but-2-enoate is sourced from PubChem (CID 134850920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).