methyl 3-[N-amino-2,6-dichloro-4-(trifluoromethyl)anilino]prop-2-enoate

C11H9Cl2F3N2O2 — CID 54469910

IUPACmethyl 3-[N-amino-2,6-dichloro-4-(trifluoromethyl)anilino]prop-2-enoate
SMILESCOC(=O)C=CN(N)c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H9Cl2F3N2O2/c1-20-9(19)2-3-18(17)10-7(12)4-6(5-8(10)13)11(14,15)16/h2-5H,17H2,1H3
InChIKeyXHOVDXITRPFAOP-UHFFFAOYSA-N
MW329.11 g/mol
LogP3.38
Rot. Bonds3

About methyl 3-[N-amino-2,6-dichloro-4-(trifluoromethyl)anilino]prop-2-enoate

methyl 3-[N-amino-2,6-dichloro-4-(trifluoromethyl)anilino]prop-2-enoate (PubChem CID 54469910) has the molecular formula C11H9Cl2F3N2O2 and a molecular weight of 329.11 g/mol. Its IUPAC name is methyl 3-[N-amino-2,6-dichloro-4-(trifluoromethyl)anilino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[N-amino-2,6-dichloro-4-(trifluoromethyl)anilino]prop-2-enoate
PubChem CID54469910
Molecular FormulaC11H9Cl2F3N2O2
Molecular Weight329.11 g/mol
Exact Mass328.00
IUPAC Namemethyl 3-[N-amino-2,6-dichloro-4-(trifluoromethyl)anilino]prop-2-enoate
SMILESCOC(=O)C=CN(N)c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H9Cl2F3N2O2/c1-20-9(19)2-3-18(17)10-7(12)4-6(5-8(10)13)11(14,15)16/h2-5H,17H2,1H3
InChIKeyXHOVDXITRPFAOP-UHFFFAOYSA-N
XLogP3.38
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.11
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[2-chloro-5-(trifluoromethyl)anilino]prop-2-enoate
CID 103231322
N-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-2-oxopropanehydrazide
CID 67854010
methyl (E)-3-[2-amino-4,6-bis(trifluoromethyl)phenyl]prop-2-enoate
CID 86732489
N-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetohydrazide bromide
CID 19849805
methyl (E)-3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 15453700
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
chloroethane;[2,6-dichloro-4-(trifluoromethyl)phenyl] 2-hydrazinylideneacetate
CID 157203688
tert-butyl N-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]carbamate
CID 54307366
2-[2-chloro-6-methoxy-4-(trifluoromethyl)phenyl]acetic acid
CID 117424974
methyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 169479337
2-[2-chloro-6-methoxy-4-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 117458077
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-methoxy-3-methylbutanamide
CID 51927564

Frequently Asked Questions

What is the IUPAC name of methyl 3-[N-amino-2,6-dichloro-4-(trifluoromethyl)anilino]prop-2-enoate?
The IUPAC name of methyl 3-[N-amino-2,6-dichloro-4-(trifluoromethyl)anilino]prop-2-enoate (CID 54469910) is methyl 3-[N-amino-2,6-dichloro-4-(trifluoromethyl)anilino]prop-2-enoate.
What is the SMILES notation for methyl 3-[N-amino-2,6-dichloro-4-(trifluoromethyl)anilino]prop-2-enoate?
The canonical SMILES for methyl 3-[N-amino-2,6-dichloro-4-(trifluoromethyl)anilino]prop-2-enoate is COC(=O)C=CN(N)c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of methyl 3-[N-amino-2,6-dichloro-4-(trifluoromethyl)anilino]prop-2-enoate?
The InChIKey is XHOVDXITRPFAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2F3N2O2/c1-20-9(19)2-3-18(17)10-7(12)4-6(5-8(10)13)11(14,15)16/h2-5H,17H2,1H3.
What are the key properties of methyl 3-[N-amino-2,6-dichloro-4-(trifluoromethyl)anilino]prop-2-enoate?
methyl 3-[N-amino-2,6-dichloro-4-(trifluoromethyl)anilino]prop-2-enoate has a molecular weight of 329.11 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[N-amino-2,6-dichloro-4-(trifluoromethyl)anilino]prop-2-enoate is sourced from PubChem (CID 54469910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).