methyl (E)-2-(aminomethyl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoate

C12H11ClF3NO3 — CID 129276425

IUPACmethyl (E)-2-(aminomethyl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(OC(F)(F)F)c(Cl)c1)CN
InChIInChI=1S/C12H11ClF3NO3/c1-19-11(18)8(6-17)4-7-2-3-10(9(13)5-7)20-12(14,15)16/h2-5H,6,17H2,1H3/b8-4+
InChIKeyVEHKGUAODHWMBV-XBXARRHUSA-N
MW309.67 g/mol
LogP2.75
Rot. Bonds4

About methyl (E)-2-(aminomethyl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoate

methyl (E)-2-(aminomethyl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoate (PubChem CID 129276425) has the molecular formula C12H11ClF3NO3 and a molecular weight of 309.67 g/mol. Its IUPAC name is methyl (E)-2-(aminomethyl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(aminomethyl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoate
PubChem CID129276425
Molecular FormulaC12H11ClF3NO3
Molecular Weight309.67 g/mol
Exact Mass309.04
IUPAC Namemethyl (E)-2-(aminomethyl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(OC(F)(F)F)c(Cl)c1)CN
InChIInChI=1S/C12H11ClF3NO3/c1-19-11(18)8(6-17)4-7-2-3-10(9(13)5-7)20-12(14,15)16/h2-5H,6,17H2,1H3/b8-4+
InChIKeyVEHKGUAODHWMBV-XBXARRHUSA-N
XLogP2.75
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.67
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[[(E)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-methoxycarbonylprop-2-enyl]hydrazinylidene]azanide
CID 163748502
3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 57367865
methyl (E)-2-(azidomethyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enoate
CID 129247605
methyl (E)-2-(aminomethyl)-3-(3-chloro-4-ethoxy-2-fluorophenyl)prop-2-enoate
CID 129276263
ethyl 2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate
CID 134632922
methyl (2S)-2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 171208232
(Z)-3-(3-chloro-4-methoxyphenyl)-2-methylprop-2-en-1-amine
CID 131431095
3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol
CID 169456410
amino 3-[3-chloro-4-(trifluoromethoxy)phenyl]propanoate
CID 174912242
methyl (Z)-3-(3-chlorophenyl)-2-(iodomethyl)prop-2-enoate
CID 141213977
2-[3-chloro-4-(trifluoromethoxy)phenyl]acetaldehyde
CID 146002660
1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone
CID 171367561

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(aminomethyl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-2-(aminomethyl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoate (CID 129276425) is methyl (E)-2-(aminomethyl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-(aminomethyl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-2-(aminomethyl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoate is COC(=O)/C(=C/c1ccc(OC(F)(F)F)c(Cl)c1)CN.
What is the InChIKey of methyl (E)-2-(aminomethyl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is VEHKGUAODHWMBV-XBXARRHUSA-N. The full InChI is InChI=1S/C12H11ClF3NO3/c1-19-11(18)8(6-17)4-7-2-3-10(9(13)5-7)20-12(14,15)16/h2-5H,6,17H2,1H3/b8-4+.
What are the key properties of methyl (E)-2-(aminomethyl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoate?
methyl (E)-2-(aminomethyl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 309.67 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(aminomethyl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 129276425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).