N-(2,5-dimethylcyclohexyl)-4-methoxy-2-(trifluoromethyl)aniline

C16H22F3NO — CID 64760800

IUPACN-(2,5-dimethylcyclohexyl)-4-methoxy-2-(trifluoromethyl)aniline
SMILESCOc1ccc(NC2CC(C)CCC2C)c(C(F)(F)F)c1
InChIInChI=1S/C16H22F3NO/c1-10-4-5-11(2)15(8-10)20-14-7-6-12(21-3)9-13(14)16(17,18)19/h6-7,9-11,15,20H,4-5,8H2,1-3H3
InChIKeyLLFVJNIARKZBHV-UHFFFAOYSA-N
MW301.35 g/mol
LogP4.95
Rot. Bonds3

About N-(2,5-dimethylcyclohexyl)-4-methoxy-2-(trifluoromethyl)aniline

N-(2,5-dimethylcyclohexyl)-4-methoxy-2-(trifluoromethyl)aniline (PubChem CID 64760800) has the molecular formula C16H22F3NO and a molecular weight of 301.35 g/mol. Its IUPAC name is N-(2,5-dimethylcyclohexyl)-4-methoxy-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(2,5-dimethylcyclohexyl)-4-methoxy-2-(trifluoromethyl)aniline
PubChem CID64760800
Molecular FormulaC16H22F3NO
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC NameN-(2,5-dimethylcyclohexyl)-4-methoxy-2-(trifluoromethyl)aniline
SMILESCOc1ccc(NC2CC(C)CCC2C)c(C(F)(F)F)c1
InChIInChI=1S/C16H22F3NO/c1-10-4-5-11(2)15(8-10)20-14-7-6-12(21-3)9-13(14)16(17,18)19/h6-7,9-11,15,20H,4-5,8H2,1-3H3
InChIKeyLLFVJNIARKZBHV-UHFFFAOYSA-N
XLogP4.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylcyclohexyl)-4-methoxy-2-(trifluoromethyl)aniline?
The IUPAC name of N-(2,5-dimethylcyclohexyl)-4-methoxy-2-(trifluoromethyl)aniline (CID 64760800) is N-(2,5-dimethylcyclohexyl)-4-methoxy-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-(2,5-dimethylcyclohexyl)-4-methoxy-2-(trifluoromethyl)aniline?
The canonical SMILES for N-(2,5-dimethylcyclohexyl)-4-methoxy-2-(trifluoromethyl)aniline is COc1ccc(NC2CC(C)CCC2C)c(C(F)(F)F)c1.
What is the InChIKey of N-(2,5-dimethylcyclohexyl)-4-methoxy-2-(trifluoromethyl)aniline?
The InChIKey is LLFVJNIARKZBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO/c1-10-4-5-11(2)15(8-10)20-14-7-6-12(21-3)9-13(14)16(17,18)19/h6-7,9-11,15,20H,4-5,8H2,1-3H3.
What are the key properties of N-(2,5-dimethylcyclohexyl)-4-methoxy-2-(trifluoromethyl)aniline?
N-(2,5-dimethylcyclohexyl)-4-methoxy-2-(trifluoromethyl)aniline has a molecular weight of 301.35 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylcyclohexyl)-4-methoxy-2-(trifluoromethyl)aniline is sourced from PubChem (CID 64760800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).