4-bromo-N-(2-methoxycyclohexyl)-3-(trifluoromethyl)aniline

C14H17BrF3NO — CID 43780325

IUPAC4-bromo-N-(2-methoxycyclohexyl)-3-(trifluoromethyl)aniline
SMILESCOC1CCCCC1Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H17BrF3NO/c1-20-13-5-3-2-4-12(13)19-9-6-7-11(15)10(8-9)14(16,17)18/h6-8,12-13,19H,2-5H2,1H3
InChIKeyFMWWDKJORRMRRK-UHFFFAOYSA-N
MW352.19 g/mol
LogP4.84
Rot. Bonds3

About 4-bromo-N-(2-methoxycyclohexyl)-3-(trifluoromethyl)aniline

4-bromo-N-(2-methoxycyclohexyl)-3-(trifluoromethyl)aniline (PubChem CID 43780325) has the molecular formula C14H17BrF3NO and a molecular weight of 352.19 g/mol. Its IUPAC name is 4-bromo-N-(2-methoxycyclohexyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(2-methoxycyclohexyl)-3-(trifluoromethyl)aniline
PubChem CID43780325
Molecular FormulaC14H17BrF3NO
Molecular Weight352.19 g/mol
Exact Mass351.04
IUPAC Name4-bromo-N-(2-methoxycyclohexyl)-3-(trifluoromethyl)aniline
SMILESCOC1CCCCC1Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H17BrF3NO/c1-20-13-5-3-2-4-12(13)19-9-6-7-11(15)10(8-9)14(16,17)18/h6-8,12-13,19H,2-5H2,1H3
InChIKeyFMWWDKJORRMRRK-UHFFFAOYSA-N
XLogP4.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-bromo-N-(2-methoxycyclohexyl)-3-(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 4-bromo-N-(2-methoxycyclohexyl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-(2-methoxycyclohexyl)-3-(trifluoromethyl)aniline (CID 43780325) is 4-bromo-N-(2-methoxycyclohexyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-(2-methoxycyclohexyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-(2-methoxycyclohexyl)-3-(trifluoromethyl)aniline is COC1CCCCC1Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-N-(2-methoxycyclohexyl)-3-(trifluoromethyl)aniline?
The InChIKey is FMWWDKJORRMRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3NO/c1-20-13-5-3-2-4-12(13)19-9-6-7-11(15)10(8-9)14(16,17)18/h6-8,12-13,19H,2-5H2,1H3.
What are the key properties of 4-bromo-N-(2-methoxycyclohexyl)-3-(trifluoromethyl)aniline?
4-bromo-N-(2-methoxycyclohexyl)-3-(trifluoromethyl)aniline has a molecular weight of 352.19 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-methoxycyclohexyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 43780325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).