[difluoro-(2,3,4-trifluorophenyl)methyl] 4-aminobenzoate

C14H8F5NO2 — CID 54069480

IUPAC[difluoro-(2,3,4-trifluorophenyl)methyl] 4-aminobenzoate
SMILESNc1ccc(C(=O)OC(F)(F)c2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C14H8F5NO2/c15-10-6-5-9(11(16)12(10)17)14(18,19)22-13(21)7-1-3-8(20)4-2-7/h1-6H,20H2
InChIKeyMFJJUNGZWKZFSH-UHFFFAOYSA-N
MW317.21 g/mol
LogP3.59
Rot. Bonds3

About [difluoro-(2,3,4-trifluorophenyl)methyl] 4-aminobenzoate

[difluoro-(2,3,4-trifluorophenyl)methyl] 4-aminobenzoate (PubChem CID 54069480) has the molecular formula C14H8F5NO2 and a molecular weight of 317.21 g/mol. Its IUPAC name is [difluoro-(2,3,4-trifluorophenyl)methyl] 4-aminobenzoate.

Molecular Properties

Compound Name[difluoro-(2,3,4-trifluorophenyl)methyl] 4-aminobenzoate
PubChem CID54069480
Molecular FormulaC14H8F5NO2
Molecular Weight317.21 g/mol
Exact Mass317.05
IUPAC Name[difluoro-(2,3,4-trifluorophenyl)methyl] 4-aminobenzoate
SMILESNc1ccc(C(=O)OC(F)(F)c2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C14H8F5NO2/c15-10-6-5-9(11(16)12(10)17)14(18,19)22-13(21)7-1-3-8(20)4-2-7/h1-6H,20H2
InChIKeyMFJJUNGZWKZFSH-UHFFFAOYSA-N
XLogP3.59
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [difluoro-(2,3,4-trifluorophenyl)methyl] 4-aminobenzoate?
The IUPAC name of [difluoro-(2,3,4-trifluorophenyl)methyl] 4-aminobenzoate (CID 54069480) is [difluoro-(2,3,4-trifluorophenyl)methyl] 4-aminobenzoate.
What is the SMILES notation for [difluoro-(2,3,4-trifluorophenyl)methyl] 4-aminobenzoate?
The canonical SMILES for [difluoro-(2,3,4-trifluorophenyl)methyl] 4-aminobenzoate is Nc1ccc(C(=O)OC(F)(F)c2ccc(F)c(F)c2F)cc1.
What is the InChIKey of [difluoro-(2,3,4-trifluorophenyl)methyl] 4-aminobenzoate?
The InChIKey is MFJJUNGZWKZFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F5NO2/c15-10-6-5-9(11(16)12(10)17)14(18,19)22-13(21)7-1-3-8(20)4-2-7/h1-6H,20H2.
What are the key properties of [difluoro-(2,3,4-trifluorophenyl)methyl] 4-aminobenzoate?
[difluoro-(2,3,4-trifluorophenyl)methyl] 4-aminobenzoate has a molecular weight of 317.21 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-(2,3,4-trifluorophenyl)methyl] 4-aminobenzoate is sourced from PubChem (CID 54069480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).