2-[2-amino-5-bromo-3-(trifluoromethyl)phenyl]acetonitrile

C9H6BrF3N2 — CID 131325377

IUPAC2-[2-amino-5-bromo-3-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CCc1cc(Br)cc(C(F)(F)F)c1N
InChIInChI=1S/C9H6BrF3N2/c10-6-3-5(1-2-14)8(15)7(4-6)9(11,12)13/h3-4H,1,15H2
InChIKeyXWEFYWLRZUWUCC-UHFFFAOYSA-N
MW279.06 g/mol
LogP3.12
Rot. Bonds1

About 2-[2-amino-5-bromo-3-(trifluoromethyl)phenyl]acetonitrile

2-[2-amino-5-bromo-3-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 131325377) has the molecular formula C9H6BrF3N2 and a molecular weight of 279.06 g/mol. Its IUPAC name is 2-[2-amino-5-bromo-3-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-bromo-3-(trifluoromethyl)phenyl]acetonitrile
PubChem CID131325377
Molecular FormulaC9H6BrF3N2
Molecular Weight279.06 g/mol
Exact Mass277.97
IUPAC Name2-[2-amino-5-bromo-3-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CCc1cc(Br)cc(C(F)(F)F)c1N
InChIInChI=1S/C9H6BrF3N2/c10-6-3-5(1-2-14)8(15)7(4-6)9(11,12)13/h3-4H,1,15H2
InChIKeyXWEFYWLRZUWUCC-UHFFFAOYSA-N
XLogP3.12
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.06
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[2-amino-5-bromo-3-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-bromo-3-(trifluoromethyl)phenyl]acetonitrile (CID 131325377) is 2-[2-amino-5-bromo-3-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-bromo-3-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-bromo-3-(trifluoromethyl)phenyl]acetonitrile is N#CCc1cc(Br)cc(C(F)(F)F)c1N.
What is the InChIKey of 2-[2-amino-5-bromo-3-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is XWEFYWLRZUWUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3N2/c10-6-3-5(1-2-14)8(15)7(4-6)9(11,12)13/h3-4H,1,15H2.
What are the key properties of 2-[2-amino-5-bromo-3-(trifluoromethyl)phenyl]acetonitrile?
2-[2-amino-5-bromo-3-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 279.06 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-bromo-3-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 131325377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).