2-bromo-6-ethynyl-4-(trifluoromethyl)aniline

C9H5BrF3N — CID 86093740

IUPAC2-bromo-6-ethynyl-4-(trifluoromethyl)aniline
SMILESC#Cc1cc(C(F)(F)F)cc(Br)c1N
InChIInChI=1S/C9H5BrF3N/c1-2-5-3-6(9(11,12)13)4-7(10)8(5)14/h1,3-4H,14H2
InChIKeyUBBQERSGSPQXSY-UHFFFAOYSA-N
MW264.04 g/mol
LogP3.03
Rot. Bonds

About 2-bromo-6-ethynyl-4-(trifluoromethyl)aniline

2-bromo-6-ethynyl-4-(trifluoromethyl)aniline (PubChem CID 86093740) has the molecular formula C9H5BrF3N and a molecular weight of 264.04 g/mol. Its IUPAC name is 2-bromo-6-ethynyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-bromo-6-ethynyl-4-(trifluoromethyl)aniline
PubChem CID86093740
Molecular FormulaC9H5BrF3N
Molecular Weight264.04 g/mol
Exact Mass262.96
IUPAC Name2-bromo-6-ethynyl-4-(trifluoromethyl)aniline
SMILESC#Cc1cc(C(F)(F)F)cc(Br)c1N
InChIInChI=1S/C9H5BrF3N/c1-2-5-3-6(9(11,12)13)4-7(10)8(5)14/h1,3-4H,14H2
InChIKeyUBBQERSGSPQXSY-UHFFFAOYSA-N
XLogP3.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.04
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-ethynyl-4-(trifluoromethyl)aniline?
The IUPAC name of 2-bromo-6-ethynyl-4-(trifluoromethyl)aniline (CID 86093740) is 2-bromo-6-ethynyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-bromo-6-ethynyl-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-bromo-6-ethynyl-4-(trifluoromethyl)aniline is C#Cc1cc(C(F)(F)F)cc(Br)c1N.
What is the InChIKey of 2-bromo-6-ethynyl-4-(trifluoromethyl)aniline?
The InChIKey is UBBQERSGSPQXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF3N/c1-2-5-3-6(9(11,12)13)4-7(10)8(5)14/h1,3-4H,14H2.
What are the key properties of 2-bromo-6-ethynyl-4-(trifluoromethyl)aniline?
2-bromo-6-ethynyl-4-(trifluoromethyl)aniline has a molecular weight of 264.04 g/mol, XLogP of 3.03, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-ethynyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 86093740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).