4-(2-cyclopropylethoxymethyl)-3-(trifluoromethyl)aniline

C13H16F3NO — CID 106199866

IUPAC4-(2-cyclopropylethoxymethyl)-3-(trifluoromethyl)aniline
SMILESNc1ccc(COCCC2CC2)c(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO/c14-13(15,16)12-7-11(17)4-3-10(12)8-18-6-5-9-1-2-9/h3-4,7,9H,1-2,5-6,8,17H2
InChIKeyJMHLOHPYAPIBMI-UHFFFAOYSA-N
MW259.27 g/mol
LogP3.60
Rot. Bonds5

About 4-(2-cyclopropylethoxymethyl)-3-(trifluoromethyl)aniline

4-(2-cyclopropylethoxymethyl)-3-(trifluoromethyl)aniline (PubChem CID 106199866) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is 4-(2-cyclopropylethoxymethyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(2-cyclopropylethoxymethyl)-3-(trifluoromethyl)aniline
PubChem CID106199866
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name4-(2-cyclopropylethoxymethyl)-3-(trifluoromethyl)aniline
SMILESNc1ccc(COCCC2CC2)c(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO/c14-13(15,16)12-7-11(17)4-3-10(12)8-18-6-5-9-1-2-9/h3-4,7,9H,1-2,5-6,8,17H2
InChIKeyJMHLOHPYAPIBMI-UHFFFAOYSA-N
XLogP3.60
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-cyclopropylethoxymethyl)-3-fluoroaniline
CID 106199901
4-(2-cyclobutylethoxy)-3-(trifluoromethyl)aniline
CID 106199812
4-(2-cyclobutylethoxymethyl)-3-methoxyaniline
CID 106200104
4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81117963
4-[[bis(cyclopropylmethyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81117529
4-(fluoromethyl)-3-(trifluoromethyl)aniline
CID 91883575
4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-3-(trifluoromethyl)aniline
CID 81117841
4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)aniline
CID 91433320
4-[(3,5-dimethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline
CID 81118075
4-[(2-ethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline
CID 81117330
4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81117129
CID 147886806
CID 147886806

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopropylethoxymethyl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-(2-cyclopropylethoxymethyl)-3-(trifluoromethyl)aniline (CID 106199866) is 4-(2-cyclopropylethoxymethyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(2-cyclopropylethoxymethyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-(2-cyclopropylethoxymethyl)-3-(trifluoromethyl)aniline is Nc1ccc(COCCC2CC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2-cyclopropylethoxymethyl)-3-(trifluoromethyl)aniline?
The InChIKey is JMHLOHPYAPIBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c14-13(15,16)12-7-11(17)4-3-10(12)8-18-6-5-9-1-2-9/h3-4,7,9H,1-2,5-6,8,17H2.
What are the key properties of 4-(2-cyclopropylethoxymethyl)-3-(trifluoromethyl)aniline?
4-(2-cyclopropylethoxymethyl)-3-(trifluoromethyl)aniline has a molecular weight of 259.27 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopropylethoxymethyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 106199866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).