3-amino-5-bromo-4-(trifluoromethyl)benzonitrile

C8H4BrF3N2 — CID 130849030

IUPAC3-amino-5-bromo-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(N)c(C(F)(F)F)c(Br)c1
InChIInChI=1S/C8H4BrF3N2/c9-5-1-4(3-13)2-6(14)7(5)8(10,11)12/h1-2H,14H2
InChIKeyFOSVMSKTMQDJLB-UHFFFAOYSA-N
MW265.03 g/mol
LogP2.92
Rot. Bonds

About 3-amino-5-bromo-4-(trifluoromethyl)benzonitrile

3-amino-5-bromo-4-(trifluoromethyl)benzonitrile (PubChem CID 130849030) has the molecular formula C8H4BrF3N2 and a molecular weight of 265.03 g/mol. Its IUPAC name is 3-amino-5-bromo-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-amino-5-bromo-4-(trifluoromethyl)benzonitrile
PubChem CID130849030
Molecular FormulaC8H4BrF3N2
Molecular Weight265.03 g/mol
Exact Mass263.95
IUPAC Name3-amino-5-bromo-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(N)c(C(F)(F)F)c(Br)c1
InChIInChI=1S/C8H4BrF3N2/c9-5-1-4(3-13)2-6(14)7(5)8(10,11)12/h1-2H,14H2
InChIKeyFOSVMSKTMQDJLB-UHFFFAOYSA-N
XLogP2.92
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.03
LogP ≤ 52.92
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

4-amino-3-bromo-5-fluorobenzonitrile
CID 28820660
3-amino-4-fluoro-5-(trifluoromethyl)benzonitrile
CID 130971497
4-(aminomethyl)-3-bromo-5-fluorobenzonitrile
CID 171014445
1,5-dibromo-2,3,4-tris(trifluoromethyl)benzene
CID 162536983
3,5-diamino-4-iodobenzonitrile
CID 131292855
3,5-diamino-4-hydroxybenzonitrile
CID 121474242
3-bromo-6-fluoro-2-(trifluoromethyl)benzonitrile
CID 131335396
4-bromo-3-iodo-5-(trifluoromethyl)benzonitrile
CID 166637967
3-bromo-4-fluoro-5-hydroxybenzonitrile
CID 131117980
5-amino-4-bromo-2-fluorobenzonitrile
CID 53415061
3-bromo-5-fluoro-2-nitro-6-(trifluoromethyl)aniline
CID 118338194
3-amino-4-(4-bromo-3-fluoroanilino)benzonitrile
CID 65436660

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-amino-5-bromo-4-(trifluoromethyl)benzonitrile (CID 130849030) is 3-amino-5-bromo-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-amino-5-bromo-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-amino-5-bromo-4-(trifluoromethyl)benzonitrile is N#Cc1cc(N)c(C(F)(F)F)c(Br)c1.
What is the InChIKey of 3-amino-5-bromo-4-(trifluoromethyl)benzonitrile?
The InChIKey is FOSVMSKTMQDJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF3N2/c9-5-1-4(3-13)2-6(14)7(5)8(10,11)12/h1-2H,14H2.
What are the key properties of 3-amino-5-bromo-4-(trifluoromethyl)benzonitrile?
3-amino-5-bromo-4-(trifluoromethyl)benzonitrile has a molecular weight of 265.03 g/mol, XLogP of 2.92, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 130849030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).