2-(3-aminophenyl)-4-(trifluoromethoxy)benzonitrile

C14H9F3N2O — CID 172989686

IUPAC2-(3-aminophenyl)-4-(trifluoromethoxy)benzonitrile
SMILESN#Cc1ccc(OC(F)(F)F)cc1-c1cccc(N)c1
InChIInChI=1S/C14H9F3N2O/c15-14(16,17)20-12-5-4-10(8-18)13(7-12)9-2-1-3-11(19)6-9/h1-7H,19H2
InChIKeyZEBHZPREWXVYRI-UHFFFAOYSA-N
MW278.23 g/mol
LogP3.71
Rot. Bonds2

About 2-(3-aminophenyl)-4-(trifluoromethoxy)benzonitrile

2-(3-aminophenyl)-4-(trifluoromethoxy)benzonitrile (PubChem CID 172989686) has the molecular formula C14H9F3N2O and a molecular weight of 278.23 g/mol. Its IUPAC name is 2-(3-aminophenyl)-4-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name2-(3-aminophenyl)-4-(trifluoromethoxy)benzonitrile
PubChem CID172989686
Molecular FormulaC14H9F3N2O
Molecular Weight278.23 g/mol
Exact Mass278.07
IUPAC Name2-(3-aminophenyl)-4-(trifluoromethoxy)benzonitrile
SMILESN#Cc1ccc(OC(F)(F)F)cc1-c1cccc(N)c1
InChIInChI=1S/C14H9F3N2O/c15-14(16,17)20-12-5-4-10(8-18)13(7-12)9-2-1-3-11(19)6-9/h1-7H,19H2
InChIKeyZEBHZPREWXVYRI-UHFFFAOYSA-N
XLogP3.71
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 53.71
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 2-(3-aminophenyl)-4-(trifluoromethoxy)benzonitrile?
The IUPAC name of 2-(3-aminophenyl)-4-(trifluoromethoxy)benzonitrile (CID 172989686) is 2-(3-aminophenyl)-4-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 2-(3-aminophenyl)-4-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 2-(3-aminophenyl)-4-(trifluoromethoxy)benzonitrile is N#Cc1ccc(OC(F)(F)F)cc1-c1cccc(N)c1.
What is the InChIKey of 2-(3-aminophenyl)-4-(trifluoromethoxy)benzonitrile?
The InChIKey is ZEBHZPREWXVYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O/c15-14(16,17)20-12-5-4-10(8-18)13(7-12)9-2-1-3-11(19)6-9/h1-7H,19H2.
What are the key properties of 2-(3-aminophenyl)-4-(trifluoromethoxy)benzonitrile?
2-(3-aminophenyl)-4-(trifluoromethoxy)benzonitrile has a molecular weight of 278.23 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-4-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 172989686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).