4-amino-2-(trifluoromethyl)benzonitrile

C8H5F3N2 — CID 522170

IUPAC4-amino-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C8H5F3N2/c9-8(10,11)7-3-6(13)2-1-5(7)4-12/h1-3H,13H2
InChIKeyPMDYLCUKSLBUHO-UHFFFAOYSA-N
MW186.14 g/mol
LogP2.16
Rot. Bonds

About 4-amino-2-(trifluoromethyl)benzonitrile

4-amino-2-(trifluoromethyl)benzonitrile (PubChem CID 522170) has the molecular formula C8H5F3N2 and a molecular weight of 186.14 g/mol. Its IUPAC name is 4-amino-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-amino-2-(trifluoromethyl)benzonitrile
PubChem CID522170
Molecular FormulaC8H5F3N2
Molecular Weight186.14 g/mol
Exact Mass186.04
IUPAC Name4-amino-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C8H5F3N2/c9-8(10,11)7-3-6(13)2-1-5(7)4-12/h1-3H,13H2
InChIKeyPMDYLCUKSLBUHO-UHFFFAOYSA-N
XLogP2.16
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.14
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dimethylaniline
CID 7248
3-(Trifluoromethyl)aniline
CID 7375
4-(Trifluoromethyl)aniline
CID 9964
4-Aminobenzonitrile
CID 13396
3-Aminobenzonitrile
CID 16702
Trifluoromethyl toluidine
CID 2735932
4-Trifluoromethyl-1,2-phenylenediamine
CID 520822
4-Aminophenylacetonitrile
CID 77000
2-Amino-6-fluorobenzonitrile
CID 522659
(1,1'-Biphenyl)-4,4'-diamine, 2,2'-bis(trifluoromethyl)-
CID 629349
4-Amino-2,5-difluorobenzonitrile
CID 2735900
4-Amino-3-iodobenzonitrile
CID 4416395

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-amino-2-(trifluoromethyl)benzonitrile (CID 522170) is 4-amino-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-amino-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-amino-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 4-amino-2-(trifluoromethyl)benzonitrile?
The InChIKey is PMDYLCUKSLBUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2/c9-8(10,11)7-3-6(13)2-1-5(7)4-12/h1-3H,13H2.
What are the key properties of 4-amino-2-(trifluoromethyl)benzonitrile?
4-amino-2-(trifluoromethyl)benzonitrile has a molecular weight of 186.14 g/mol, XLogP of 2.16, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 522170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).