2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)aniline

C12H16ClF3N2 — CID 62909051

IUPAC2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)aniline
SMILESCNC(C)c1ccc(N(C)CC(F)(F)F)c(Cl)c1
InChIInChI=1S/C12H16ClF3N2/c1-8(17-2)9-4-5-11(10(13)6-9)18(3)7-12(14,15)16/h4-6,8,17H,7H2,1-3H3
InChIKeyJQXYTEACDBHGHS-UHFFFAOYSA-N
MW280.72 g/mol
LogP3.62
Rot. Bonds4

About 2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)aniline

2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 62909051) has the molecular formula C12H16ClF3N2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)aniline
PubChem CID62909051
Molecular FormulaC12H16ClF3N2
Molecular Weight280.72 g/mol
Exact Mass280.10
IUPAC Name2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)aniline
SMILESCNC(C)c1ccc(N(C)CC(F)(F)F)c(Cl)c1
InChIInChI=1S/C12H16ClF3N2/c1-8(17-2)9-4-5-11(10(13)6-9)18(3)7-12(14,15)16/h4-6,8,17H,7H2,1-3H3
InChIKeyJQXYTEACDBHGHS-UHFFFAOYSA-N
XLogP3.62
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 53.62
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

2-chloro-N-[(2-fluorophenyl)methyl]-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 62909903
2-chloro-N-[(3-chlorophenyl)methyl]-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 63532231
2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(4-methylpentan-2-yl)aniline
CID 55223220
1-[3-chloro-4-(3,3,3-trifluoropropoxy)phenyl]-N-methylethanamine
CID 82954132
2-chloro-N-(2-fluorophenyl)-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 62910475
2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 63015017
2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112660567
2-chloro-N-ethyl-4-[1-(methylamino)ethyl]-N-phenylaniline
CID 63533263
N-[(2-chlorophenyl)methyl]-2-fluoro-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 61417200
4-[1-(methylamino)ethyl]-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline
CID 55010763
2-chloro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-4-[1-(methylamino)ethyl]aniline
CID 62913078
2-chloro-N-(2-ethoxyethyl)-N-ethyl-4-[1-(methylamino)ethyl]aniline
CID 63697573

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)aniline (CID 62909051) is 2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)aniline is CNC(C)c1ccc(N(C)CC(F)(F)F)c(Cl)c1.
What is the InChIKey of 2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is JQXYTEACDBHGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N2/c1-8(17-2)9-4-5-11(10(13)6-9)18(3)7-12(14,15)16/h4-6,8,17H,7H2,1-3H3.
What are the key properties of 2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)aniline?
2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 280.72 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 62909051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).