4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-methylaniline

C13H17F3N2 — CID 55009014

IUPAC4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-methylaniline
SMILESCc1cc(CN(CC(F)(F)F)C2CC2)ccc1N
InChIInChI=1S/C13H17F3N2/c1-9-6-10(2-5-12(9)17)7-18(11-3-4-11)8-13(14,15)16/h2,5-6,11H,3-4,7-8,17H2,1H3
InChIKeyHGSKQAMGCGZRNU-UHFFFAOYSA-N
MW258.29 g/mol
LogP3.10
Rot. Bonds4

About 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-methylaniline

4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-methylaniline (PubChem CID 55009014) has the molecular formula C13H17F3N2 and a molecular weight of 258.29 g/mol. Its IUPAC name is 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-methylaniline.

Molecular Properties

Compound Name4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-methylaniline
PubChem CID55009014
Molecular FormulaC13H17F3N2
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC Name4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-methylaniline
SMILESCc1cc(CN(CC(F)(F)F)C2CC2)ccc1N
InChIInChI=1S/C13H17F3N2/c1-9-6-10(2-5-12(9)17)7-18(11-3-4-11)8-13(14,15)16/h2,5-6,11H,3-4,7-8,17H2,1H3
InChIKeyHGSKQAMGCGZRNU-UHFFFAOYSA-N
XLogP3.10
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[cyclopropyl(propyl)amino]methyl]-2-methylaniline
CID 43270531
4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-2-methylaniline
CID 55008961
2-methyl-4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 55009209
2-[4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]acetohydrazide
CID 105351807
5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879322
2-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 43460960
N-[[5-(aminomethyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclopropanamine
CID 62428425
4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81117129
3-[[cyclobutyl(2,2,2-trifluoroethyl)amino]methyl]-N-methylbenzamide
CID 75434556
4-N-[(4-bromo-3-methylphenyl)methyl]-4-N-ethylcyclohexane-1,4-diamine
CID 79115569
4-(cyclopropylmethyl)-2-methylaniline
CID 131504223
4-N-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methylbenzene-1,4-diamine
CID 114132964

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-methylaniline?
The IUPAC name of 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-methylaniline (CID 55009014) is 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-methylaniline.
What is the SMILES notation for 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-methylaniline?
The canonical SMILES for 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-methylaniline is Cc1cc(CN(CC(F)(F)F)C2CC2)ccc1N.
What is the InChIKey of 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-methylaniline?
The InChIKey is HGSKQAMGCGZRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2/c1-9-6-10(2-5-12(9)17)7-18(11-3-4-11)8-13(14,15)16/h2,5-6,11H,3-4,7-8,17H2,1H3.
What are the key properties of 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-methylaniline?
4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-methylaniline has a molecular weight of 258.29 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-methylaniline is sourced from PubChem (CID 55009014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).