4-bromo-N-(cyclohex-3-en-1-ylmethyl)-3-(trifluoromethyl)aniline

C14H15BrF3N — CID 43680365

IUPAC4-bromo-N-(cyclohex-3-en-1-ylmethyl)-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(NCC2CC=CCC2)ccc1Br
InChIInChI=1S/C14H15BrF3N/c15-13-7-6-11(8-12(13)14(16,17)18)19-9-10-4-2-1-3-5-10/h1-2,6-8,10,19H,3-5,9H2
InChIKeyMUZUWGHKUHJKKL-UHFFFAOYSA-N
MW334.18 g/mol
LogP5.24
Rot. Bonds3

About 4-bromo-N-(cyclohex-3-en-1-ylmethyl)-3-(trifluoromethyl)aniline

4-bromo-N-(cyclohex-3-en-1-ylmethyl)-3-(trifluoromethyl)aniline (PubChem CID 43680365) has the molecular formula C14H15BrF3N and a molecular weight of 334.18 g/mol. Its IUPAC name is 4-bromo-N-(cyclohex-3-en-1-ylmethyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(cyclohex-3-en-1-ylmethyl)-3-(trifluoromethyl)aniline
PubChem CID43680365
Molecular FormulaC14H15BrF3N
Molecular Weight334.18 g/mol
Exact Mass333.03
IUPAC Name4-bromo-N-(cyclohex-3-en-1-ylmethyl)-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(NCC2CC=CCC2)ccc1Br
InChIInChI=1S/C14H15BrF3N/c15-13-7-6-11(8-12(13)14(16,17)18)19-9-10-4-2-1-3-5-10/h1-2,6-8,10,19H,3-5,9H2
InChIKeyMUZUWGHKUHJKKL-UHFFFAOYSA-N
XLogP5.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.18
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(cyclohex-3-en-1-ylmethyl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-(cyclohex-3-en-1-ylmethyl)-3-(trifluoromethyl)aniline (CID 43680365) is 4-bromo-N-(cyclohex-3-en-1-ylmethyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-(cyclohex-3-en-1-ylmethyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-(cyclohex-3-en-1-ylmethyl)-3-(trifluoromethyl)aniline is FC(F)(F)c1cc(NCC2CC=CCC2)ccc1Br.
What is the InChIKey of 4-bromo-N-(cyclohex-3-en-1-ylmethyl)-3-(trifluoromethyl)aniline?
The InChIKey is MUZUWGHKUHJKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3N/c15-13-7-6-11(8-12(13)14(16,17)18)19-9-10-4-2-1-3-5-10/h1-2,6-8,10,19H,3-5,9H2.
What are the key properties of 4-bromo-N-(cyclohex-3-en-1-ylmethyl)-3-(trifluoromethyl)aniline?
4-bromo-N-(cyclohex-3-en-1-ylmethyl)-3-(trifluoromethyl)aniline has a molecular weight of 334.18 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(cyclohex-3-en-1-ylmethyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 43680365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).