4-amino-3-[4-(trifluoromethyl)phenoxy]benzonitrile

C14H9F3N2O — CID 104712583

IUPAC4-amino-3-[4-(trifluoromethyl)phenoxy]benzonitrile
SMILESN#Cc1ccc(N)c(Oc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C14H9F3N2O/c15-14(16,17)10-2-4-11(5-3-10)20-13-7-9(8-18)1-6-12(13)19/h1-7H,19H2
InChIKeyJCKOWEUTNQKNFG-UHFFFAOYSA-N
MW278.23 g/mol
LogP3.95
Rot. Bonds2

About 4-amino-3-[4-(trifluoromethyl)phenoxy]benzonitrile

4-amino-3-[4-(trifluoromethyl)phenoxy]benzonitrile (PubChem CID 104712583) has the molecular formula C14H9F3N2O and a molecular weight of 278.23 g/mol. Its IUPAC name is 4-amino-3-[4-(trifluoromethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[4-(trifluoromethyl)phenoxy]benzonitrile
PubChem CID104712583
Molecular FormulaC14H9F3N2O
Molecular Weight278.23 g/mol
Exact Mass278.07
IUPAC Name4-amino-3-[4-(trifluoromethyl)phenoxy]benzonitrile
SMILESN#Cc1ccc(N)c(Oc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C14H9F3N2O/c15-14(16,17)10-2-4-11(5-3-10)20-13-7-9(8-18)1-6-12(13)19/h1-7H,19H2
InChIKeyJCKOWEUTNQKNFG-UHFFFAOYSA-N
XLogP3.95
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 ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(4-bromo-3-fluorophenoxy)benzonitrile
CID 113444333
(2-amino-5-cyanophenyl) hypofluorite
CID 142393314
4-(4-cyanophenoxy)-3-(trifluoromethyl)benzonitrile
CID 115467720
4-[4-[2-[2-amino-4-(trifluoromethyl)phenyl]ethynyl]-2-chlorophenoxy]benzonitrile
CID 162538247
4-(2-amino-5-phenylphenoxy)benzonitrile
CID 58496520
3-amino-6-[4-(trifluoromethyl)phenoxy]pyridine-2-carbonitrile
CID 103469607
4-(3,4-diaminophenoxy)-3-fluorobenzonitrile
CID 107670075
3-amino-4-pyridin-4-yloxybenzonitrile
CID 61388507
4-(2-amino-5-fluorophenoxy)-2-(trifluoromethyl)benzonitrile
CID 43363934
4-bromo-2-[4-(trifluoromethyl)phenoxy]benzonitrile
CID 114902415
4-amino-3-(2-methoxyphenoxy)benzonitrile
CID 113444296
4-amino-3-(2-chloro-4-fluorophenoxy)benzonitrile
CID 104712633

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[4-(trifluoromethyl)phenoxy]benzonitrile?
The IUPAC name of 4-amino-3-[4-(trifluoromethyl)phenoxy]benzonitrile (CID 104712583) is 4-amino-3-[4-(trifluoromethyl)phenoxy]benzonitrile.
What is the SMILES notation for 4-amino-3-[4-(trifluoromethyl)phenoxy]benzonitrile?
The canonical SMILES for 4-amino-3-[4-(trifluoromethyl)phenoxy]benzonitrile is N#Cc1ccc(N)c(Oc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 4-amino-3-[4-(trifluoromethyl)phenoxy]benzonitrile?
The InChIKey is JCKOWEUTNQKNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O/c15-14(16,17)10-2-4-11(5-3-10)20-13-7-9(8-18)1-6-12(13)19/h1-7H,19H2.
What are the key properties of 4-amino-3-[4-(trifluoromethyl)phenoxy]benzonitrile?
4-amino-3-[4-(trifluoromethyl)phenoxy]benzonitrile has a molecular weight of 278.23 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[4-(trifluoromethyl)phenoxy]benzonitrile is sourced from PubChem (CID 104712583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).