N-ethyl-4-(ethylaminomethyl)-N-(2,2,2-trifluoroethyl)aniline

C13H19F3N2 — CID 55009021

IUPACN-ethyl-4-(ethylaminomethyl)-N-(2,2,2-trifluoroethyl)aniline
SMILESCCNCc1ccc(N(CC)CC(F)(F)F)cc1
InChIInChI=1S/C13H19F3N2/c1-3-17-9-11-5-7-12(8-6-11)18(4-2)10-13(14,15)16/h5-8,17H,3-4,9-10H2,1-2H3
InChIKeyVOLPOIRPRHEZID-UHFFFAOYSA-N
MW260.30 g/mol
LogP3.18
Rot. Bonds6

About N-ethyl-4-(ethylaminomethyl)-N-(2,2,2-trifluoroethyl)aniline

N-ethyl-4-(ethylaminomethyl)-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 55009021) has the molecular formula C13H19F3N2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N-ethyl-4-(ethylaminomethyl)-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound NameN-ethyl-4-(ethylaminomethyl)-N-(2,2,2-trifluoroethyl)aniline
PubChem CID55009021
Molecular FormulaC13H19F3N2
Molecular Weight260.30 g/mol
Exact Mass260.15
IUPAC NameN-ethyl-4-(ethylaminomethyl)-N-(2,2,2-trifluoroethyl)aniline
SMILESCCNCc1ccc(N(CC)CC(F)(F)F)cc1
InChIInChI=1S/C13H19F3N2/c1-3-17-9-11-5-7-12(8-6-11)18(4-2)10-13(14,15)16/h5-8,17H,3-4,9-10H2,1-2H3
InChIKeyVOLPOIRPRHEZID-UHFFFAOYSA-N
XLogP3.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-[[4-(ethylaminomethyl)phenyl]methyl]-2,2,2-trifluoroethanamine
CID 62426087
N-ethyl-N-[[4-(ethylaminomethyl)phenyl]methyl]-4-fluoroaniline
CID 62429487
N-ethyl-4-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 10262797
3-[[4-(diethylamino)phenyl]methylamino]-2,2-difluoropropan-1-ol
CID 104857903
1-[4-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]ethanol
CID 55010438
3-chloro-N-ethyl-5-(ethylaminomethyl)-N-(2,2,2-trifluoroethyl)pyridin-2-amine
CID 62281431
2-[4-(ethylaminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107481554
2-[[5-(ethylaminomethyl)-2-pyridinyl]-(2,2,2-trifluoroethyl)amino]ethanol
CID 107481493
2-[[4-(diethylamino)phenyl]methylamino]-N-ethylacetamide
CID 43398896
2-[1-(ethylamino)ethyl]-5-[ethyl(2,2,2-trifluoroethyl)amino]phenol
CID 79603980
3-(ethylaminomethyl)-5-fluoro-N-propyl-N-(2,2,2-trifluoroethyl)aniline
CID 106532513
2-[[[4-(diethylamino)phenyl]methylamino]methyl]phenol
CID 115603020

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(ethylaminomethyl)-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of N-ethyl-4-(ethylaminomethyl)-N-(2,2,2-trifluoroethyl)aniline (CID 55009021) is N-ethyl-4-(ethylaminomethyl)-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for N-ethyl-4-(ethylaminomethyl)-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for N-ethyl-4-(ethylaminomethyl)-N-(2,2,2-trifluoroethyl)aniline is CCNCc1ccc(N(CC)CC(F)(F)F)cc1.
What is the InChIKey of N-ethyl-4-(ethylaminomethyl)-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is VOLPOIRPRHEZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2/c1-3-17-9-11-5-7-12(8-6-11)18(4-2)10-13(14,15)16/h5-8,17H,3-4,9-10H2,1-2H3.
What are the key properties of N-ethyl-4-(ethylaminomethyl)-N-(2,2,2-trifluoroethyl)aniline?
N-ethyl-4-(ethylaminomethyl)-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 260.30 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(ethylaminomethyl)-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 55009021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).