5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline

C13H18ClF3N2O — CID 114848617

IUPAC5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCOCCNCc1ccc(Cl)cc1N(C)CC(F)(F)F
InChIInChI=1S/C13H18ClF3N2O/c1-19(9-13(15,16)17)12-7-11(14)4-3-10(12)8-18-5-6-20-2/h3-4,7,18H,5-6,8-9H2,1-2H3
InChIKeyYRZWWBHAERYCGK-UHFFFAOYSA-N
MW310.75 g/mol
LogP3.07
Rot. Bonds7

About 5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline

5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 114848617) has the molecular formula C13H18ClF3N2O and a molecular weight of 310.75 g/mol. Its IUPAC name is 5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline
PubChem CID114848617
Molecular FormulaC13H18ClF3N2O
Molecular Weight310.75 g/mol
Exact Mass310.11
IUPAC Name5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCOCCNCc1ccc(Cl)cc1N(C)CC(F)(F)F
InChIInChI=1S/C13H18ClF3N2O/c1-19(9-13(15,16)17)12-7-11(14)4-3-10(12)8-18-5-6-20-2/h3-4,7,18H,5-6,8-9H2,1-2H3
InChIKeyYRZWWBHAERYCGK-UHFFFAOYSA-N
XLogP3.07
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.75
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-chloro-2-[(2-methoxyethylamino)methyl]-N-methylanilino]propan-2-ol
CID 114850641
4-chloro-N-(2,2-dimethylpropyl)-2-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 114850376
5-chloro-N-cyclopropyl-2-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 114847908
5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-pentan-3-ylaniline
CID 114848415
3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 63058645
5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 114853324
5-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 114849967
5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 114853300
N-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine
CID 114848119
N-(2,2-dimethylpropyl)-4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 63071895
5-chloro-N-(2-ethoxyethyl)-N-ethyl-2-[(2-methoxyethylamino)methyl]aniline
CID 114851380
N-butyl-4-chloro-2-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 114847405

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline (CID 114848617) is 5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline is COCCNCc1ccc(Cl)cc1N(C)CC(F)(F)F.
What is the InChIKey of 5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is YRZWWBHAERYCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF3N2O/c1-19(9-13(15,16)17)12-7-11(14)4-3-10(12)8-18-5-6-20-2/h3-4,7,18H,5-6,8-9H2,1-2H3.
What are the key properties of 5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline?
5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 310.75 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 114848617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).