4-[[methyl(oxan-2-ylmethyl)amino]methyl]-3-(trifluoromethyl)aniline

C15H21F3N2O — CID 81116723

IUPAC4-[[methyl(oxan-2-ylmethyl)amino]methyl]-3-(trifluoromethyl)aniline
SMILESCN(Cc1ccc(N)cc1C(F)(F)F)CC1CCCCO1
InChIInChI=1S/C15H21F3N2O/c1-20(10-13-4-2-3-7-21-13)9-11-5-6-12(19)8-14(11)15(16,17)18/h5-6,8,13H,2-4,7,9-10,19H2,1H3
InChIKeyYADHNSUSGSBPQZ-UHFFFAOYSA-N
MW302.34 g/mol
LogP3.29
Rot. Bonds4

About 4-[[methyl(oxan-2-ylmethyl)amino]methyl]-3-(trifluoromethyl)aniline

4-[[methyl(oxan-2-ylmethyl)amino]methyl]-3-(trifluoromethyl)aniline (PubChem CID 81116723) has the molecular formula C15H21F3N2O and a molecular weight of 302.34 g/mol. Its IUPAC name is 4-[[methyl(oxan-2-ylmethyl)amino]methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[[methyl(oxan-2-ylmethyl)amino]methyl]-3-(trifluoromethyl)aniline
PubChem CID81116723
Molecular FormulaC15H21F3N2O
Molecular Weight302.34 g/mol
Exact Mass302.16
IUPAC Name4-[[methyl(oxan-2-ylmethyl)amino]methyl]-3-(trifluoromethyl)aniline
SMILESCN(Cc1ccc(N)cc1C(F)(F)F)CC1CCCCO1
InChIInChI=1S/C15H21F3N2O/c1-20(10-13-4-2-3-7-21-13)9-11-5-6-12(19)8-14(11)15(16,17)18/h5-6,8,13H,2-4,7,9-10,19H2,1H3
InChIKeyYADHNSUSGSBPQZ-UHFFFAOYSA-N
XLogP3.29
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[methyl(oxan-2-ylmethyl)amino]methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[[methyl(oxan-2-ylmethyl)amino]methyl]-3-(trifluoromethyl)aniline (CID 81116723) is 4-[[methyl(oxan-2-ylmethyl)amino]methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[[methyl(oxan-2-ylmethyl)amino]methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[[methyl(oxan-2-ylmethyl)amino]methyl]-3-(trifluoromethyl)aniline is CN(Cc1ccc(N)cc1C(F)(F)F)CC1CCCCO1.
What is the InChIKey of 4-[[methyl(oxan-2-ylmethyl)amino]methyl]-3-(trifluoromethyl)aniline?
The InChIKey is YADHNSUSGSBPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O/c1-20(10-13-4-2-3-7-21-13)9-11-5-6-12(19)8-14(11)15(16,17)18/h5-6,8,13H,2-4,7,9-10,19H2,1H3.
What are the key properties of 4-[[methyl(oxan-2-ylmethyl)amino]methyl]-3-(trifluoromethyl)aniline?
4-[[methyl(oxan-2-ylmethyl)amino]methyl]-3-(trifluoromethyl)aniline has a molecular weight of 302.34 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl(oxan-2-ylmethyl)amino]methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 81116723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).