[(4-methoxyphenyl)methylamino] 2,2,2-trifluoroacetate

C10H10F3NO3 — CID 87974565

IUPAC[(4-methoxyphenyl)methylamino] 2,2,2-trifluoroacetate
SMILESCOc1ccc(CNOC(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H10F3NO3/c1-16-8-4-2-7(3-5-8)6-14-17-9(15)10(11,12)13/h2-5,14H,6H2,1H3
InChIKeySGCAFJKWHSZZQZ-UHFFFAOYSA-N
MW249.19 g/mol
LogP1.81
Rot. Bonds4

About [(4-methoxyphenyl)methylamino] 2,2,2-trifluoroacetate

[(4-methoxyphenyl)methylamino] 2,2,2-trifluoroacetate (PubChem CID 87974565) has the molecular formula C10H10F3NO3 and a molecular weight of 249.19 g/mol. Its IUPAC name is [(4-methoxyphenyl)methylamino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(4-methoxyphenyl)methylamino] 2,2,2-trifluoroacetate
PubChem CID87974565
Molecular FormulaC10H10F3NO3
Molecular Weight249.19 g/mol
Exact Mass249.06
IUPAC Name[(4-methoxyphenyl)methylamino] 2,2,2-trifluoroacetate
SMILESCOc1ccc(CNOC(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H10F3NO3/c1-16-8-4-2-7(3-5-8)6-14-17-9(15)10(11,12)13/h2-5,14H,6H2,1H3
InChIKeySGCAFJKWHSZZQZ-UHFFFAOYSA-N
XLogP1.81
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyanilino) 2,2,2-trifluoroacetate
CID 87301067
1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[(4-methoxyphenyl)methyl]-2,2-dimethylpropanamide
CID 160974757
methyl (2R)-3-fluoro-2-[(4-methoxyphenyl)methylamino]-2-methylpropanoate
CID 100979816
2-(4-methoxyphenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid
CID 69301984
N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride
CID 139808929
(3R)-3-amino-4,4,4-trifluoro-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 67982847
2,2,2-trifluoro-N-[1-(4-methoxyphenyl)butan-2-yl]acetamide
CID 15034414
methyl 2-hydroxy-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate
CID 104643690
2,2,2-trifluoro-N-[(6-methoxynaphthalen-2-yl)methoxy]acetamide
CID 19967321
1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-2-one
CID 127052821
2-[(4-methoxyphenyl)methylamino]-N-pentan-3-ylacetamide
CID 60673041
(4-methoxyphenyl)methyl 2,2-difluoro-2-sulfanylacetate
CID 163433987

Frequently Asked Questions

What is the IUPAC name of [(4-methoxyphenyl)methylamino] 2,2,2-trifluoroacetate?
The IUPAC name of [(4-methoxyphenyl)methylamino] 2,2,2-trifluoroacetate (CID 87974565) is [(4-methoxyphenyl)methylamino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(4-methoxyphenyl)methylamino] 2,2,2-trifluoroacetate?
The canonical SMILES for [(4-methoxyphenyl)methylamino] 2,2,2-trifluoroacetate is COc1ccc(CNOC(=O)C(F)(F)F)cc1.
What is the InChIKey of [(4-methoxyphenyl)methylamino] 2,2,2-trifluoroacetate?
The InChIKey is SGCAFJKWHSZZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3/c1-16-8-4-2-7(3-5-8)6-14-17-9(15)10(11,12)13/h2-5,14H,6H2,1H3.
What are the key properties of [(4-methoxyphenyl)methylamino] 2,2,2-trifluoroacetate?
[(4-methoxyphenyl)methylamino] 2,2,2-trifluoroacetate has a molecular weight of 249.19 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methoxyphenyl)methylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87974565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).