3-bromo-N-cyclohex-2-en-1-yl-5-(trifluoromethyl)aniline

C13H13BrF3N — CID 107907161

IUPAC3-bromo-N-cyclohex-2-en-1-yl-5-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Br)cc(NC2C=CCCC2)c1
InChIInChI=1S/C13H13BrF3N/c14-10-6-9(13(15,16)17)7-12(8-10)18-11-4-2-1-3-5-11/h2,4,6-8,11,18H,1,3,5H2
InChIKeyUGDBMIYSKOGTLB-UHFFFAOYSA-N
MW320.15 g/mol
LogP4.99
Rot. Bonds2

About 3-bromo-N-cyclohex-2-en-1-yl-5-(trifluoromethyl)aniline

3-bromo-N-cyclohex-2-en-1-yl-5-(trifluoromethyl)aniline (PubChem CID 107907161) has the molecular formula C13H13BrF3N and a molecular weight of 320.15 g/mol. Its IUPAC name is 3-bromo-N-cyclohex-2-en-1-yl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-cyclohex-2-en-1-yl-5-(trifluoromethyl)aniline
PubChem CID107907161
Molecular FormulaC13H13BrF3N
Molecular Weight320.15 g/mol
Exact Mass319.02
IUPAC Name3-bromo-N-cyclohex-2-en-1-yl-5-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Br)cc(NC2C=CCCC2)c1
InChIInChI=1S/C13H13BrF3N/c14-10-6-9(13(15,16)17)7-12(8-10)18-11-4-2-1-3-5-11/h2,4,6-8,11,18H,1,3,5H2
InChIKeyUGDBMIYSKOGTLB-UHFFFAOYSA-N
XLogP4.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.15
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-N-cyclohex-2-en-1-yl-5-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-cyclohex-2-en-1-yl-5-(trifluoromethyl)aniline?
The IUPAC name of 3-bromo-N-cyclohex-2-en-1-yl-5-(trifluoromethyl)aniline (CID 107907161) is 3-bromo-N-cyclohex-2-en-1-yl-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-bromo-N-cyclohex-2-en-1-yl-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-bromo-N-cyclohex-2-en-1-yl-5-(trifluoromethyl)aniline is FC(F)(F)c1cc(Br)cc(NC2C=CCCC2)c1.
What is the InChIKey of 3-bromo-N-cyclohex-2-en-1-yl-5-(trifluoromethyl)aniline?
The InChIKey is UGDBMIYSKOGTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N/c14-10-6-9(13(15,16)17)7-12(8-10)18-11-4-2-1-3-5-11/h2,4,6-8,11,18H,1,3,5H2.
What are the key properties of 3-bromo-N-cyclohex-2-en-1-yl-5-(trifluoromethyl)aniline?
3-bromo-N-cyclohex-2-en-1-yl-5-(trifluoromethyl)aniline has a molecular weight of 320.15 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-cyclohex-2-en-1-yl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 107907161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).