4-bromo-N-cyclohexa-2,4-dien-1-yl-2-(trifluoromethyl)aniline

C13H11BrF3N — CID 141115656

IUPAC4-bromo-N-cyclohexa-2,4-dien-1-yl-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Br)ccc1NC1C=CC=CC1
InChIInChI=1S/C13H11BrF3N/c14-9-6-7-12(11(8-9)13(15,16)17)18-10-4-2-1-3-5-10/h1-4,6-8,10,18H,5H2
InChIKeyULFYXQXVRLJSMQ-UHFFFAOYSA-N
MW318.14 g/mol
LogP4.76
Rot. Bonds2

About 4-bromo-N-cyclohexa-2,4-dien-1-yl-2-(trifluoromethyl)aniline

4-bromo-N-cyclohexa-2,4-dien-1-yl-2-(trifluoromethyl)aniline (PubChem CID 141115656) has the molecular formula C13H11BrF3N and a molecular weight of 318.14 g/mol. Its IUPAC name is 4-bromo-N-cyclohexa-2,4-dien-1-yl-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-cyclohexa-2,4-dien-1-yl-2-(trifluoromethyl)aniline
PubChem CID141115656
Molecular FormulaC13H11BrF3N
Molecular Weight318.14 g/mol
Exact Mass317.00
IUPAC Name4-bromo-N-cyclohexa-2,4-dien-1-yl-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Br)ccc1NC1C=CC=CC1
InChIInChI=1S/C13H11BrF3N/c14-9-6-7-12(11(8-9)13(15,16)17)18-10-4-2-1-3-5-10/h1-4,6-8,10,18H,5H2
InChIKeyULFYXQXVRLJSMQ-UHFFFAOYSA-N
XLogP4.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-cyclohexa-2,4-dien-1-yl-2-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-cyclohexa-2,4-dien-1-yl-2-(trifluoromethyl)aniline (CID 141115656) is 4-bromo-N-cyclohexa-2,4-dien-1-yl-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-cyclohexa-2,4-dien-1-yl-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-cyclohexa-2,4-dien-1-yl-2-(trifluoromethyl)aniline is FC(F)(F)c1cc(Br)ccc1NC1C=CC=CC1.
What is the InChIKey of 4-bromo-N-cyclohexa-2,4-dien-1-yl-2-(trifluoromethyl)aniline?
The InChIKey is ULFYXQXVRLJSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3N/c14-9-6-7-12(11(8-9)13(15,16)17)18-10-4-2-1-3-5-10/h1-4,6-8,10,18H,5H2.
What are the key properties of 4-bromo-N-cyclohexa-2,4-dien-1-yl-2-(trifluoromethyl)aniline?
4-bromo-N-cyclohexa-2,4-dien-1-yl-2-(trifluoromethyl)aniline has a molecular weight of 318.14 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-cyclohexa-2,4-dien-1-yl-2-(trifluoromethyl)aniline is sourced from PubChem (CID 141115656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).