2-amino-3-[4-(trifluoromethoxy)phenyl]benzonitrile

C14H9F3N2O — CID 119023904

IUPAC2-amino-3-[4-(trifluoromethoxy)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(OC(F)(F)F)cc2)c1N
InChIInChI=1S/C14H9F3N2O/c15-14(16,17)20-11-6-4-9(5-7-11)12-3-1-2-10(8-18)13(12)19/h1-7H,19H2
InChIKeyXVVAHGZEEDNFMO-UHFFFAOYSA-N
MW278.23 g/mol
LogP3.71
Rot. Bonds2

About 2-amino-3-[4-(trifluoromethoxy)phenyl]benzonitrile

2-amino-3-[4-(trifluoromethoxy)phenyl]benzonitrile (PubChem CID 119023904) has the molecular formula C14H9F3N2O and a molecular weight of 278.23 g/mol. Its IUPAC name is 2-amino-3-[4-(trifluoromethoxy)phenyl]benzonitrile.

Molecular Properties

Compound Name2-amino-3-[4-(trifluoromethoxy)phenyl]benzonitrile
PubChem CID119023904
Molecular FormulaC14H9F3N2O
Molecular Weight278.23 g/mol
Exact Mass278.07
IUPAC Name2-amino-3-[4-(trifluoromethoxy)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(OC(F)(F)F)cc2)c1N
InChIInChI=1S/C14H9F3N2O/c15-14(16,17)20-11-6-4-9(5-7-11)12-3-1-2-10(8-18)13(12)19/h1-7H,19H2
InChIKeyXVVAHGZEEDNFMO-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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Related Compounds

3-chloro-2-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 134630909
2-(3-aminophenyl)-4-(trifluoromethoxy)benzonitrile
CID 172989686
1,2-difluoro-3-[4-(trifluoromethoxy)phenyl]benzene
CID 118854668
5-amino-2-[4-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile
CID 133086771
1-(trifluoromethoxy)-2-[4-(trifluoromethoxy)phenyl]benzene
CID 90959680
2-[4-(trifluoromethoxy)phenyl]phenol
CID 23225048
9-(dicyanomethylidene)-3,6-bis[4-(trifluoromethoxy)phenyl]fluorene-2,7-dicarbonitrile
CID 154028905
2-(2,3-dichlorophenyl)-4-(trifluoromethoxy)benzonitrile
CID 172989669
2-(4-propan-2-ylphenyl)-4-(trifluoromethoxy)benzonitrile
CID 172989698
[2-chloro-6-[4-(trifluoromethoxy)phenyl]phenyl]methanamine
CID 134631491
2-amino-6-(4-fluorophenyl)-4-[4-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile
CID 3362049
4,5-difluoro-2-[3-(trifluoromethoxy)phenyl]benzonitrile
CID 172648931

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(trifluoromethoxy)phenyl]benzonitrile?
The IUPAC name of 2-amino-3-[4-(trifluoromethoxy)phenyl]benzonitrile (CID 119023904) is 2-amino-3-[4-(trifluoromethoxy)phenyl]benzonitrile.
What is the SMILES notation for 2-amino-3-[4-(trifluoromethoxy)phenyl]benzonitrile?
The canonical SMILES for 2-amino-3-[4-(trifluoromethoxy)phenyl]benzonitrile is N#Cc1cccc(-c2ccc(OC(F)(F)F)cc2)c1N.
What is the InChIKey of 2-amino-3-[4-(trifluoromethoxy)phenyl]benzonitrile?
The InChIKey is XVVAHGZEEDNFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O/c15-14(16,17)20-11-6-4-9(5-7-11)12-3-1-2-10(8-18)13(12)19/h1-7H,19H2.
What are the key properties of 2-amino-3-[4-(trifluoromethoxy)phenyl]benzonitrile?
2-amino-3-[4-(trifluoromethoxy)phenyl]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-amino-3-[4-(trifluoromethoxy)phenyl]benzonitrile is sourced from PubChem (CID 119023904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).