3-bromo-N-(4-ethylcyclohexyl)-5-(trifluoromethyl)aniline

C15H19BrF3N — CID 65491009

IUPAC3-bromo-N-(4-ethylcyclohexyl)-5-(trifluoromethyl)aniline
SMILESCCC1CCC(Nc2cc(Br)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H19BrF3N/c1-2-10-3-5-13(6-4-10)20-14-8-11(15(17,18)19)7-12(16)9-14/h7-10,13,20H,2-6H2,1H3
InChIKeyDGJFUDXCBKWNBQ-UHFFFAOYSA-N
MW350.22 g/mol
LogP5.85
Rot. Bonds3

About 3-bromo-N-(4-ethylcyclohexyl)-5-(trifluoromethyl)aniline

3-bromo-N-(4-ethylcyclohexyl)-5-(trifluoromethyl)aniline (PubChem CID 65491009) has the molecular formula C15H19BrF3N and a molecular weight of 350.22 g/mol. Its IUPAC name is 3-bromo-N-(4-ethylcyclohexyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-(4-ethylcyclohexyl)-5-(trifluoromethyl)aniline
PubChem CID65491009
Molecular FormulaC15H19BrF3N
Molecular Weight350.22 g/mol
Exact Mass349.07
IUPAC Name3-bromo-N-(4-ethylcyclohexyl)-5-(trifluoromethyl)aniline
SMILESCCC1CCC(Nc2cc(Br)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H19BrF3N/c1-2-10-3-5-13(6-4-10)20-14-8-11(15(17,18)19)7-12(16)9-14/h7-10,13,20H,2-6H2,1H3
InChIKeyDGJFUDXCBKWNBQ-UHFFFAOYSA-N
XLogP5.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.22
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-ethylcyclohexyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-bromo-N-(4-ethylcyclohexyl)-5-(trifluoromethyl)aniline (CID 65491009) is 3-bromo-N-(4-ethylcyclohexyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-bromo-N-(4-ethylcyclohexyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-bromo-N-(4-ethylcyclohexyl)-5-(trifluoromethyl)aniline is CCC1CCC(Nc2cc(Br)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-bromo-N-(4-ethylcyclohexyl)-5-(trifluoromethyl)aniline?
The InChIKey is DGJFUDXCBKWNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF3N/c1-2-10-3-5-13(6-4-10)20-14-8-11(15(17,18)19)7-12(16)9-14/h7-10,13,20H,2-6H2,1H3.
What are the key properties of 3-bromo-N-(4-ethylcyclohexyl)-5-(trifluoromethyl)aniline?
3-bromo-N-(4-ethylcyclohexyl)-5-(trifluoromethyl)aniline has a molecular weight of 350.22 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-ethylcyclohexyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 65491009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).