2-amino-4-methoxy-6-(2,2,2-trifluoroethoxy)benzonitrile

C10H9F3N2O2 — CID 18470614

IUPAC2-amino-4-methoxy-6-(2,2,2-trifluoroethoxy)benzonitrile
SMILESCOc1cc(N)c(C#N)c(OCC(F)(F)F)c1
InChIInChI=1S/C10H9F3N2O2/c1-16-6-2-8(15)7(4-14)9(3-6)17-5-10(11,12)13/h2-3H,5,15H2,1H3
InChIKeyHAKHFGWZDLXNTJ-UHFFFAOYSA-N
MW246.19 g/mol
LogP2.09
Rot. Bonds3

About 2-amino-4-methoxy-6-(2,2,2-trifluoroethoxy)benzonitrile

2-amino-4-methoxy-6-(2,2,2-trifluoroethoxy)benzonitrile (PubChem CID 18470614) has the molecular formula C10H9F3N2O2 and a molecular weight of 246.19 g/mol. Its IUPAC name is 2-amino-4-methoxy-6-(2,2,2-trifluoroethoxy)benzonitrile.

Molecular Properties

Compound Name2-amino-4-methoxy-6-(2,2,2-trifluoroethoxy)benzonitrile
PubChem CID18470614
Molecular FormulaC10H9F3N2O2
Molecular Weight246.19 g/mol
Exact Mass246.06
IUPAC Name2-amino-4-methoxy-6-(2,2,2-trifluoroethoxy)benzonitrile
SMILESCOc1cc(N)c(C#N)c(OCC(F)(F)F)c1
InChIInChI=1S/C10H9F3N2O2/c1-16-6-2-8(15)7(4-14)9(3-6)17-5-10(11,12)13/h2-3H,5,15H2,1H3
InChIKeyHAKHFGWZDLXNTJ-UHFFFAOYSA-N
XLogP2.09
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methoxy-6-(2,2,2-trifluoroethoxy)benzonitrile?
The IUPAC name of 2-amino-4-methoxy-6-(2,2,2-trifluoroethoxy)benzonitrile (CID 18470614) is 2-amino-4-methoxy-6-(2,2,2-trifluoroethoxy)benzonitrile.
What is the SMILES notation for 2-amino-4-methoxy-6-(2,2,2-trifluoroethoxy)benzonitrile?
The canonical SMILES for 2-amino-4-methoxy-6-(2,2,2-trifluoroethoxy)benzonitrile is COc1cc(N)c(C#N)c(OCC(F)(F)F)c1.
What is the InChIKey of 2-amino-4-methoxy-6-(2,2,2-trifluoroethoxy)benzonitrile?
The InChIKey is HAKHFGWZDLXNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O2/c1-16-6-2-8(15)7(4-14)9(3-6)17-5-10(11,12)13/h2-3H,5,15H2,1H3.
What are the key properties of 2-amino-4-methoxy-6-(2,2,2-trifluoroethoxy)benzonitrile?
2-amino-4-methoxy-6-(2,2,2-trifluoroethoxy)benzonitrile has a molecular weight of 246.19 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methoxy-6-(2,2,2-trifluoroethoxy)benzonitrile is sourced from PubChem (CID 18470614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).