methyl 2-[5-amino-2-fluoro-4-(trifluoromethyl)phenyl]acetate

C10H9F4NO2 — CID 164549733

IUPACmethyl 2-[5-amino-2-fluoro-4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1cc(N)c(C(F)(F)F)cc1F
InChIInChI=1S/C10H9F4NO2/c1-17-9(16)3-5-2-8(15)6(4-7(5)11)10(12,13)14/h2,4H,3,15H2,1H3
InChIKeyHNVCLPAEFHWWOQ-UHFFFAOYSA-N
MW251.18 g/mol
LogP2.14
Rot. Bonds2

About methyl 2-[5-amino-2-fluoro-4-(trifluoromethyl)phenyl]acetate

methyl 2-[5-amino-2-fluoro-4-(trifluoromethyl)phenyl]acetate (PubChem CID 164549733) has the molecular formula C10H9F4NO2 and a molecular weight of 251.18 g/mol. Its IUPAC name is methyl 2-[5-amino-2-fluoro-4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-amino-2-fluoro-4-(trifluoromethyl)phenyl]acetate
PubChem CID164549733
Molecular FormulaC10H9F4NO2
Molecular Weight251.18 g/mol
Exact Mass251.06
IUPAC Namemethyl 2-[5-amino-2-fluoro-4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1cc(N)c(C(F)(F)F)cc1F
InChIInChI=1S/C10H9F4NO2/c1-17-9(16)3-5-2-8(15)6(4-7(5)11)10(12,13)14/h2,4H,3,15H2,1H3
InChIKeyHNVCLPAEFHWWOQ-UHFFFAOYSA-N
XLogP2.14
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.18
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-amino-2-fluoro-4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-[5-amino-2-fluoro-4-(trifluoromethyl)phenyl]acetate (CID 164549733) is methyl 2-[5-amino-2-fluoro-4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[5-amino-2-fluoro-4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[5-amino-2-fluoro-4-(trifluoromethyl)phenyl]acetate is COC(=O)Cc1cc(N)c(C(F)(F)F)cc1F.
What is the InChIKey of methyl 2-[5-amino-2-fluoro-4-(trifluoromethyl)phenyl]acetate?
The InChIKey is HNVCLPAEFHWWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4NO2/c1-17-9(16)3-5-2-8(15)6(4-7(5)11)10(12,13)14/h2,4H,3,15H2,1H3.
What are the key properties of methyl 2-[5-amino-2-fluoro-4-(trifluoromethyl)phenyl]acetate?
methyl 2-[5-amino-2-fluoro-4-(trifluoromethyl)phenyl]acetate has a molecular weight of 251.18 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-amino-2-fluoro-4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 164549733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).