2-amino-3,5,6-trifluoro-4-methoxybenzonitrile

C8H5F3N2O — CID 14457268

IUPAC2-amino-3,5,6-trifluoro-4-methoxybenzonitrile
SMILESCOc1c(F)c(N)c(C#N)c(F)c1F
InChIInChI=1S/C8H5F3N2O/c1-14-8-5(10)4(9)3(2-12)7(13)6(8)11/h13H2,1H3
InChIKeyACWJJLROZVFXJB-UHFFFAOYSA-N
MW202.13 g/mol
LogP1.57
Rot. Bonds1

About 2-amino-3,5,6-trifluoro-4-methoxybenzonitrile

2-amino-3,5,6-trifluoro-4-methoxybenzonitrile (PubChem CID 14457268) has the molecular formula C8H5F3N2O and a molecular weight of 202.13 g/mol. Its IUPAC name is 2-amino-3,5,6-trifluoro-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-amino-3,5,6-trifluoro-4-methoxybenzonitrile
PubChem CID14457268
Molecular FormulaC8H5F3N2O
Molecular Weight202.13 g/mol
Exact Mass202.04
IUPAC Name2-amino-3,5,6-trifluoro-4-methoxybenzonitrile
SMILESCOc1c(F)c(N)c(C#N)c(F)c1F
InChIInChI=1S/C8H5F3N2O/c1-14-8-5(10)4(9)3(2-12)7(13)6(8)11/h13H2,1H3
InChIKeyACWJJLROZVFXJB-UHFFFAOYSA-N
XLogP1.57
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.13
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3,5,6-trifluoro-4-methoxybenzonitrile?
The IUPAC name of 2-amino-3,5,6-trifluoro-4-methoxybenzonitrile (CID 14457268) is 2-amino-3,5,6-trifluoro-4-methoxybenzonitrile.
What is the SMILES notation for 2-amino-3,5,6-trifluoro-4-methoxybenzonitrile?
The canonical SMILES for 2-amino-3,5,6-trifluoro-4-methoxybenzonitrile is COc1c(F)c(N)c(C#N)c(F)c1F.
What is the InChIKey of 2-amino-3,5,6-trifluoro-4-methoxybenzonitrile?
The InChIKey is ACWJJLROZVFXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O/c1-14-8-5(10)4(9)3(2-12)7(13)6(8)11/h13H2,1H3.
What are the key properties of 2-amino-3,5,6-trifluoro-4-methoxybenzonitrile?
2-amino-3,5,6-trifluoro-4-methoxybenzonitrile has a molecular weight of 202.13 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,5,6-trifluoro-4-methoxybenzonitrile is sourced from PubChem (CID 14457268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).