4-[(cyclopropylamino)methyl]-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline

C15H21F3N2 — CID 62129967

IUPAC4-[(cyclopropylamino)methyl]-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCCN(CC(F)(F)F)c1ccc(CNC2CC2)c(C)c1
InChIInChI=1S/C15H21F3N2/c1-3-20(10-15(16,17)18)14-7-4-12(11(2)8-14)9-19-13-5-6-13/h4,7-8,13,19H,3,5-6,9-10H2,1-2H3
InChIKeyHTWQVHSASGQMIT-UHFFFAOYSA-N
MW286.34 g/mol
LogP3.64
Rot. Bonds6

About 4-[(cyclopropylamino)methyl]-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline

4-[(cyclopropylamino)methyl]-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 62129967) has the molecular formula C15H21F3N2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 4-[(cyclopropylamino)methyl]-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name4-[(cyclopropylamino)methyl]-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline
PubChem CID62129967
Molecular FormulaC15H21F3N2
Molecular Weight286.34 g/mol
Exact Mass286.17
IUPAC Name4-[(cyclopropylamino)methyl]-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCCN(CC(F)(F)F)c1ccc(CNC2CC2)c(C)c1
InChIInChI=1S/C15H21F3N2/c1-3-20(10-15(16,17)18)14-7-4-12(11(2)8-14)9-19-13-5-6-13/h4,7-8,13,19H,3,5-6,9-10H2,1-2H3
InChIKeyHTWQVHSASGQMIT-UHFFFAOYSA-N
XLogP3.64
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 53.64
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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Frequently Asked Questions

What is the IUPAC name of 4-[(cyclopropylamino)methyl]-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 4-[(cyclopropylamino)methyl]-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline (CID 62129967) is 4-[(cyclopropylamino)methyl]-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 4-[(cyclopropylamino)methyl]-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 4-[(cyclopropylamino)methyl]-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline is CCN(CC(F)(F)F)c1ccc(CNC2CC2)c(C)c1.
What is the InChIKey of 4-[(cyclopropylamino)methyl]-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is HTWQVHSASGQMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2/c1-3-20(10-15(16,17)18)14-7-4-12(11(2)8-14)9-19-13-5-6-13/h4,7-8,13,19H,3,5-6,9-10H2,1-2H3.
What are the key properties of 4-[(cyclopropylamino)methyl]-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline?
4-[(cyclopropylamino)methyl]-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 286.34 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(cyclopropylamino)methyl]-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 62129967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).