4-[(tert-butylamino)methyl]-2-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline

C14H20F4N2 — CID 63058994

IUPAC4-[(tert-butylamino)methyl]-2-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCN(CC(F)(F)F)c1ccc(CNC(C)(C)C)cc1F
InChIInChI=1S/C14H20F4N2/c1-13(2,3)19-8-10-5-6-12(11(15)7-10)20(4)9-14(16,17)18/h5-7,19H,8-9H2,1-4H3
InChIKeyDMZGOEIURXQCSH-UHFFFAOYSA-N
MW292.32 g/mol
LogP3.71
Rot. Bonds4

About 4-[(tert-butylamino)methyl]-2-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline

4-[(tert-butylamino)methyl]-2-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 63058994) has the molecular formula C14H20F4N2 and a molecular weight of 292.32 g/mol. Its IUPAC name is 4-[(tert-butylamino)methyl]-2-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name4-[(tert-butylamino)methyl]-2-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline
PubChem CID63058994
Molecular FormulaC14H20F4N2
Molecular Weight292.32 g/mol
Exact Mass292.16
IUPAC Name4-[(tert-butylamino)methyl]-2-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCN(CC(F)(F)F)c1ccc(CNC(C)(C)C)cc1F
InChIInChI=1S/C14H20F4N2/c1-13(2,3)19-8-10-5-6-12(11(15)7-10)20(4)9-14(16,17)18/h5-7,19H,8-9H2,1-4H3
InChIKeyDMZGOEIURXQCSH-UHFFFAOYSA-N
XLogP3.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 63700770
N-butyl-4-[(tert-butylamino)methyl]-2-fluoro-N-methylaniline
CID 63061057
N'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63699739
4-[(tert-butylamino)methyl]-N-(cyclopentylmethyl)-2-fluoro-N-methylaniline
CID 63631090
2-[4-[(tert-butylamino)methyl]-2-fluoro-N-methylanilino]-N-methylacetamide
CID 63059492
N-[[4-fluoro-3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 107454402
4-[(tert-butylamino)methyl]-2-fluoro-N,N-dipropylaniline
CID 63551322
1-[2-fluoro-N-methyl-4-(methylaminomethyl)anilino]-2-methylpropan-2-ol
CID 79389415
4-[(tert-butylamino)methyl]-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 63059542
4-[(tert-butylamino)methyl]-N-ethyl-2-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 62123132
2-fluoro-1-N-methyl-1-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine
CID 60891924
N-butyl-4-[(tert-butylamino)methyl]-N-ethyl-2-fluoroaniline
CID 63550946

Frequently Asked Questions

What is the IUPAC name of 4-[(tert-butylamino)methyl]-2-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 4-[(tert-butylamino)methyl]-2-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline (CID 63058994) is 4-[(tert-butylamino)methyl]-2-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 4-[(tert-butylamino)methyl]-2-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 4-[(tert-butylamino)methyl]-2-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline is CN(CC(F)(F)F)c1ccc(CNC(C)(C)C)cc1F.
What is the InChIKey of 4-[(tert-butylamino)methyl]-2-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is DMZGOEIURXQCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F4N2/c1-13(2,3)19-8-10-5-6-12(11(15)7-10)20(4)9-14(16,17)18/h5-7,19H,8-9H2,1-4H3.
What are the key properties of 4-[(tert-butylamino)methyl]-2-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline?
4-[(tert-butylamino)methyl]-2-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 292.32 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(tert-butylamino)methyl]-2-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 63058994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).