3-chloro-2-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)aniline

C12H16ClF3N2 — CID 60893129

IUPAC3-chloro-2-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCCNCc1c(Cl)cccc1N(C)CC(F)(F)F
InChIInChI=1S/C12H16ClF3N2/c1-3-17-7-9-10(13)5-4-6-11(9)18(2)8-12(14,15)16/h4-6,17H,3,7-8H2,1-2H3
InChIKeyBGTUCYCANOQDNX-UHFFFAOYSA-N
MW280.72 g/mol
LogP3.45
Rot. Bonds5

About 3-chloro-2-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)aniline

3-chloro-2-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 60893129) has the molecular formula C12H16ClF3N2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 3-chloro-2-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name3-chloro-2-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)aniline
PubChem CID60893129
Molecular FormulaC12H16ClF3N2
Molecular Weight280.72 g/mol
Exact Mass280.10
IUPAC Name3-chloro-2-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCCNCc1c(Cl)cccc1N(C)CC(F)(F)F
InChIInChI=1S/C12H16ClF3N2/c1-3-17-7-9-10(13)5-4-6-11(9)18(2)8-12(14,15)16/h4-6,17H,3,7-8H2,1-2H3
InChIKeyBGTUCYCANOQDNX-UHFFFAOYSA-N
XLogP3.45
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-methyl-2-(methylaminomethyl)-N-(2,2,2-trifluoroethyl)aniline
CID 60893128
3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 63058645
3-chloro-2-(ethylaminomethyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]aniline
CID 63866426
N-[(2,6-dichlorophenyl)methyl]ethanamine;hydrochloride
CID 17290765
1-[3-chloro-N-ethyl-2-(ethylaminomethyl)anilino]-2-methylpropan-2-ol
CID 79390759
N-[(2-bromophenyl)methyl]-3-chloro-2-(ethylaminomethyl)-N-methylaniline
CID 63551727
2-N-[3-chloro-2-(ethylaminomethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103190017
3-chloro-2-(ethylaminomethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylaniline
CID 79310972
3-chloro-N-ethyl-2-(ethylaminomethyl)-N-(4-methylphenyl)aniline
CID 63551401
N-benzyl-3-chloro-N-ethyl-2-(ethylaminomethyl)aniline
CID 43281523
2-[3-chloro-2-(ethylaminomethyl)-N-propan-2-ylanilino]acetamide
CID 54989235
2-[3-chloro-2-[(2-methoxyethylamino)methyl]-N-methylanilino]ethanol
CID 63059522

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 3-chloro-2-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)aniline (CID 60893129) is 3-chloro-2-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 3-chloro-2-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 3-chloro-2-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)aniline is CCNCc1c(Cl)cccc1N(C)CC(F)(F)F.
What is the InChIKey of 3-chloro-2-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is BGTUCYCANOQDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N2/c1-3-17-7-9-10(13)5-4-6-11(9)18(2)8-12(14,15)16/h4-6,17H,3,7-8H2,1-2H3.
What are the key properties of 3-chloro-2-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)aniline?
3-chloro-2-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 280.72 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 60893129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).