3-chloro-N-(2-ethylcyclohexyl)-5-(trifluoromethyl)aniline

C15H19ClF3N — CID 116698835

IUPAC3-chloro-N-(2-ethylcyclohexyl)-5-(trifluoromethyl)aniline
SMILESCCC1CCCCC1Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C15H19ClF3N/c1-2-10-5-3-4-6-14(10)20-13-8-11(15(17,18)19)7-12(16)9-13/h7-10,14,20H,2-6H2,1H3
InChIKeyGMLUNIYTGWRMER-UHFFFAOYSA-N
MW305.77 g/mol
LogP5.74
Rot. Bonds3

About 3-chloro-N-(2-ethylcyclohexyl)-5-(trifluoromethyl)aniline

3-chloro-N-(2-ethylcyclohexyl)-5-(trifluoromethyl)aniline (PubChem CID 116698835) has the molecular formula C15H19ClF3N and a molecular weight of 305.77 g/mol. Its IUPAC name is 3-chloro-N-(2-ethylcyclohexyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-chloro-N-(2-ethylcyclohexyl)-5-(trifluoromethyl)aniline
PubChem CID116698835
Molecular FormulaC15H19ClF3N
Molecular Weight305.77 g/mol
Exact Mass305.12
IUPAC Name3-chloro-N-(2-ethylcyclohexyl)-5-(trifluoromethyl)aniline
SMILESCCC1CCCCC1Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C15H19ClF3N/c1-2-10-5-3-4-6-14(10)20-13-8-11(15(17,18)19)7-12(16)9-13/h7-10,14,20H,2-6H2,1H3
InChIKeyGMLUNIYTGWRMER-UHFFFAOYSA-N
XLogP5.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.77
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-ethylcyclohexyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-chloro-N-(2-ethylcyclohexyl)-5-(trifluoromethyl)aniline (CID 116698835) is 3-chloro-N-(2-ethylcyclohexyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-chloro-N-(2-ethylcyclohexyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-chloro-N-(2-ethylcyclohexyl)-5-(trifluoromethyl)aniline is CCC1CCCCC1Nc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 3-chloro-N-(2-ethylcyclohexyl)-5-(trifluoromethyl)aniline?
The InChIKey is GMLUNIYTGWRMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClF3N/c1-2-10-5-3-4-6-14(10)20-13-8-11(15(17,18)19)7-12(16)9-13/h7-10,14,20H,2-6H2,1H3.
What are the key properties of 3-chloro-N-(2-ethylcyclohexyl)-5-(trifluoromethyl)aniline?
3-chloro-N-(2-ethylcyclohexyl)-5-(trifluoromethyl)aniline has a molecular weight of 305.77 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-ethylcyclohexyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 116698835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).