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

C15H22ClF3N2 — CID 114850191

IUPAC2-[(tert-butylamino)methyl]-4-chloro-N-ethyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCCN(CC(F)(F)F)c1ccc(Cl)cc1CNC(C)(C)C
InChIInChI=1S/C15H22ClF3N2/c1-5-21(10-15(17,18)19)13-7-6-12(16)8-11(13)9-20-14(2,3)4/h6-8,20H,5,9-10H2,1-4H3
InChIKeyYAKVFJOQIHYDAY-UHFFFAOYSA-N
MW322.80 g/mol
LogP4.62
Rot. Bonds5

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

2-[(tert-butylamino)methyl]-4-chloro-N-ethyl-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 114850191) has the molecular formula C15H22ClF3N2 and a molecular weight of 322.80 g/mol. Its IUPAC name is 2-[(tert-butylamino)methyl]-4-chloro-N-ethyl-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name2-[(tert-butylamino)methyl]-4-chloro-N-ethyl-N-(2,2,2-trifluoroethyl)aniline
PubChem CID114850191
Molecular FormulaC15H22ClF3N2
Molecular Weight322.80 g/mol
Exact Mass322.14
IUPAC Name2-[(tert-butylamino)methyl]-4-chloro-N-ethyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCCN(CC(F)(F)F)c1ccc(Cl)cc1CNC(C)(C)C
InChIInChI=1S/C15H22ClF3N2/c1-5-21(10-15(17,18)19)13-7-6-12(16)8-11(13)9-20-14(2,3)4/h6-8,20H,5,9-10H2,1-4H3
InChIKeyYAKVFJOQIHYDAY-UHFFFAOYSA-N
XLogP4.62
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.80
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-aminoethyl)-4-chloro-N-ethyl-N-(2,2,2-trifluoroethyl)aniline
CID 114861049
2-[(tert-butylamino)methyl]-4-chloro-N-ethyl-N-propan-2-ylaniline
CID 114847920
4-[(tert-butylamino)methyl]-N-ethyl-2-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 62123132
N-[(5-chloro-2-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 60984555
2-[(tert-butylamino)methyl]-4-chloro-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 114849963
1-[4-chloro-2-[(cyclopropylamino)methyl]-N-ethylanilino]-2-methylpropan-2-ol
CID 114852410
2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3,3,3-trifluoropropyl)aniline
CID 114851978
4-chloro-N-ethyl-2-(methylaminomethyl)-N-propylaniline
CID 114847967
2-[(tert-butylamino)methyl]-4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)aniline
CID 114853812
2-[(tert-butylamino)methyl]-N-ethyl-4-fluoro-N-(2-methylbutyl)aniline
CID 79480861
2-chloro-4-(chloromethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)aniline
CID 81152373
N-[(2-bromo-4-chlorophenyl)methyl]-2-methylpropan-2-amine
CID 75361237

Frequently Asked Questions

What is the IUPAC name of 2-[(tert-butylamino)methyl]-4-chloro-N-ethyl-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 2-[(tert-butylamino)methyl]-4-chloro-N-ethyl-N-(2,2,2-trifluoroethyl)aniline (CID 114850191) is 2-[(tert-butylamino)methyl]-4-chloro-N-ethyl-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 2-[(tert-butylamino)methyl]-4-chloro-N-ethyl-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 2-[(tert-butylamino)methyl]-4-chloro-N-ethyl-N-(2,2,2-trifluoroethyl)aniline is CCN(CC(F)(F)F)c1ccc(Cl)cc1CNC(C)(C)C.
What is the InChIKey of 2-[(tert-butylamino)methyl]-4-chloro-N-ethyl-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is YAKVFJOQIHYDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClF3N2/c1-5-21(10-15(17,18)19)13-7-6-12(16)8-11(13)9-20-14(2,3)4/h6-8,20H,5,9-10H2,1-4H3.
What are the key properties of 2-[(tert-butylamino)methyl]-4-chloro-N-ethyl-N-(2,2,2-trifluoroethyl)aniline?
2-[(tert-butylamino)methyl]-4-chloro-N-ethyl-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 322.80 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(tert-butylamino)methyl]-4-chloro-N-ethyl-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 114850191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).