[[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate

C17H14BrF3N2O4 — CID 73258651

IUPAC[[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate
SMILESCc1cc(OCC(=O)ON=C(N)c2ccc(OC(F)(F)F)cc2)ccc1Br
InChIInChI=1S/C17H14BrF3N2O4/c1-10-8-13(6-7-14(10)18)25-9-15(24)27-23-16(22)11-2-4-12(5-3-11)26-17(19,20)21/h2-8H,9H2,1H3,(H2,22,23)
InChIKeySFALYJCVYKTTPT-UHFFFAOYSA-N
MW447.21 g/mol
LogP3.90
Rot. Bonds6

About [[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate

[[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate (PubChem CID 73258651) has the molecular formula C17H14BrF3N2O4 and a molecular weight of 447.21 g/mol. Its IUPAC name is [[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate.

Molecular Properties

Compound Name[[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate
PubChem CID73258651
Molecular FormulaC17H14BrF3N2O4
Molecular Weight447.21 g/mol
Exact Mass446.01
IUPAC Name[[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate
SMILESCc1cc(OCC(=O)ON=C(N)c2ccc(OC(F)(F)F)cc2)ccc1Br
InChIInChI=1S/C17H14BrF3N2O4/c1-10-8-13(6-7-14(10)18)25-9-15(24)27-23-16(22)11-2-4-12(5-3-11)26-17(19,20)21/h2-8H,9H2,1H3,(H2,22,23)
InChIKeySFALYJCVYKTTPT-UHFFFAOYSA-N
XLogP3.90
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.21
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

[[amino-(4-methoxyphenyl)methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate
CID 2885077
[[amino(phenyl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate
CID 2957050
[[amino-(4-methylphenyl)methylidene]amino] 2-(4-chlorophenoxy)acetate
CID 5000485
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-bromophenoxy)acetate
CID 2885364
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-bromophenoxy)acetate
CID 2885626
[[amino-(4-bromophenyl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate
CID 2193249
(4-bromophenyl) 2-(4-bromo-3-methylphenoxy)acetate
CID 19179258
[[amino-(4-bromophenyl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate
CID 2913710
[[amino-(4-chlorophenyl)methylidene]amino] 2-(3-methylphenoxy)acetate
CID 2885323
[[amino(pyridin-3-yl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate
CID 2914533
3-[2-(4-bromo-3-methylphenoxy)acetyl]oxybenzoic acid
CID 54854730
4-[(4-bromo-3-methylphenoxy)methyl]-N'-hydroxybenzenecarboximidamide
CID 83141030

Frequently Asked Questions

What is the IUPAC name of [[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate?
The IUPAC name of [[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate (CID 73258651) is [[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate.
What is the SMILES notation for [[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate?
The canonical SMILES for [[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate is Cc1cc(OCC(=O)ON=C(N)c2ccc(OC(F)(F)F)cc2)ccc1Br.
What is the InChIKey of [[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate?
The InChIKey is SFALYJCVYKTTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF3N2O4/c1-10-8-13(6-7-14(10)18)25-9-15(24)27-23-16(22)11-2-4-12(5-3-11)26-17(19,20)21/h2-8H,9H2,1H3,(H2,22,23).
What are the key properties of [[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate?
[[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate has a molecular weight of 447.21 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate is sourced from PubChem (CID 73258651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).