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'}

Analyze 4-(2-cyclopropylethoxymethyl)-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

Related Compounds

1,3-Dihydro-2-benzofuran-5-amine
CID 12445339
4-(Methoxymethyl)aniline
CID 15212002
2-(Methoxymethyl)-3-methyl-aniline
CID 89875897
3-(Methoxymethyl)-2-methylaniline
CID 14801184
3-((2,2,2-Trifluoroethoxy)methyl)aniline
CID 15084981
4-((Cyclopentyloxy)methyl)aniline
CID 16790924
3,4-dihydro-1H-2-benzopyran-7-amine
CID 22269671
4-[(Tert-butoxy)methyl]aniline
CID 28995369
4-(1-Methoxyethyl)benzenamine
CID 59830861
3-(2,2,2-Trifluoro-1-methoxyethyl)aniline
CID 68987189
4-(1,1,1-Trifluoro-2-methoxypropan-2-yl)aniline
CID 89003997
4-[(Pent-4-en-1-yloxy)methyl]aniline
CID 155822059

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).