[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxymethyl)benzoate

C18H18F3N3O3 — CID 19293958

IUPAC[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxymethyl)benzoate
SMILESCc1c(N)cccc1/C(N)=N/OC(=O)c1cccc(COCC(F)(F)F)c1
InChIInChI=1S/C18H18F3N3O3/c1-11-14(6-3-7-15(11)22)16(23)24-27-17(25)13-5-2-4-12(8-13)9-26-10-18(19,20)21/h2-8H,9-10,22H2,1H3,(H2,23,24)
InChIKeyZBTWKEJLXMSHAY-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.13
Rot. Bonds6

About [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxymethyl)benzoate

[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxymethyl)benzoate (PubChem CID 19293958) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxymethyl)benzoate.

Molecular Properties

Compound Name[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxymethyl)benzoate
PubChem CID19293958
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxymethyl)benzoate
SMILESCc1c(N)cccc1/C(N)=N/OC(=O)c1cccc(COCC(F)(F)F)c1
InChIInChI=1S/C18H18F3N3O3/c1-11-14(6-3-7-15(11)22)16(23)24-27-17(25)13-5-2-4-12(8-13)9-26-10-18(19,20)21/h2-8H,9-10,22H2,1H3,(H2,23,24)
InChIKeyZBTWKEJLXMSHAY-UHFFFAOYSA-N
XLogP3.13
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxy)benzoate
CID 19294060
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 19293902
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-(2,2,3,3-tetrafluoropropoxymethyl)benzoate
CID 19292137
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-phenylbenzoate
CID 19294123
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-(difluoromethoxy)-3-methoxybenzoate
CID 19294020
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-[(4-chlorophenoxy)methyl]benzoate
CID 19294106
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2-(4-methylbenzoyl)benzoate
CID 19294119
ethyl 3-[(2-amino-2-methylpropoxy)methyl]benzoate
CID 82353225
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxylate
CID 19293926
2-methyl-3-[5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]aniline
CID 19330506
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxylate
CID 19294051
(3-carbamoylphenyl)methyl 2-aminobenzoate
CID 61322407

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxymethyl)benzoate?
The IUPAC name of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxymethyl)benzoate (CID 19293958) is [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxymethyl)benzoate.
What is the SMILES notation for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxymethyl)benzoate?
The canonical SMILES for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxymethyl)benzoate is Cc1c(N)cccc1/C(N)=N/OC(=O)c1cccc(COCC(F)(F)F)c1.
What is the InChIKey of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxymethyl)benzoate?
The InChIKey is ZBTWKEJLXMSHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-11-14(6-3-7-15(11)22)16(23)24-27-17(25)13-5-2-4-12(8-13)9-26-10-18(19,20)21/h2-8H,9-10,22H2,1H3,(H2,23,24).
What are the key properties of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxymethyl)benzoate?
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxymethyl)benzoate has a molecular weight of 381.35 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxymethyl)benzoate is sourced from PubChem (CID 19293958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).