methyl (E)-3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)anilino]methylideneamino]phenyl]prop-2-enoate

C19H16F4N2O3 — CID 122649739

IUPACmethyl (E)-3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)anilino]methylideneamino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(F)c1/N=C/Nc1cc(C(F)(F)F)ccc1OC
InChIInChI=1S/C19H16F4N2O3/c1-27-16-8-7-13(19(21,22)23)10-15(16)24-11-25-18-12(4-3-5-14(18)20)6-9-17(26)28-2/h3-11H,1-2H3,(H,24,25)/b9-6+
InChIKeyKOTVUCPVCMASAG-RMKNXTFCSA-N
MW396.34 g/mol
LogP4.81
Rot. Bonds6

About methyl (E)-3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)anilino]methylideneamino]phenyl]prop-2-enoate

methyl (E)-3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)anilino]methylideneamino]phenyl]prop-2-enoate (PubChem CID 122649739) has the molecular formula C19H16F4N2O3 and a molecular weight of 396.34 g/mol. Its IUPAC name is methyl (E)-3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)anilino]methylideneamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)anilino]methylideneamino]phenyl]prop-2-enoate
PubChem CID122649739
Molecular FormulaC19H16F4N2O3
Molecular Weight396.34 g/mol
Exact Mass396.11
IUPAC Namemethyl (E)-3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)anilino]methylideneamino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(F)c1/N=C/Nc1cc(C(F)(F)F)ccc1OC
InChIInChI=1S/C19H16F4N2O3/c1-27-16-8-7-13(19(21,22)23)10-15(16)24-11-25-18-12(4-3-5-14(18)20)6-9-17(26)28-2/h3-11H,1-2H3,(H,24,25)/b9-6+
InChIKeyKOTVUCPVCMASAG-RMKNXTFCSA-N
XLogP4.81
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[3-fluoro-2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-[2-methoxy-5-(trifluoromethyl)anilino]methylidene]amino]phenyl]prop-2-enoate
CID 118153701
3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoic acid
CID 69081740
methyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 169479337
methyl (E)-3-[3-fluoro-2-[[2-(2-iminoethenoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoate
CID 176532902
methyl (E)-3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 15453700
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
1-(2-fluoro-6-iodophenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 171063040
methyl 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 169479615
methyl 3-(2-amino-3-fluorophenyl)prop-2-enoate
CID 85435170
methyl 3-[2-isocyanato-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 169355223
methyl 3-(2-fluoro-6-formylphenyl)prop-2-enoate
CID 169478906
2-methoxy-N-methyl-5-(trifluoromethyl)aniline
CID 21307264

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)anilino]methylideneamino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)anilino]methylideneamino]phenyl]prop-2-enoate (CID 122649739) is methyl (E)-3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)anilino]methylideneamino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)anilino]methylideneamino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)anilino]methylideneamino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(F)c1/N=C/Nc1cc(C(F)(F)F)ccc1OC.
What is the InChIKey of methyl (E)-3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)anilino]methylideneamino]phenyl]prop-2-enoate?
The InChIKey is KOTVUCPVCMASAG-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H16F4N2O3/c1-27-16-8-7-13(19(21,22)23)10-15(16)24-11-25-18-12(4-3-5-14(18)20)6-9-17(26)28-2/h3-11H,1-2H3,(H,24,25)/b9-6+.
What are the key properties of methyl (E)-3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)anilino]methylideneamino]phenyl]prop-2-enoate?
methyl (E)-3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)anilino]methylideneamino]phenyl]prop-2-enoate has a molecular weight of 396.34 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)anilino]methylideneamino]phenyl]prop-2-enoate is sourced from PubChem (CID 122649739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).