N-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine

C20H23ClF3NO — CID 69342163

IUPACN-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
SMILESCOC(C)(C)c1ccc(CNCCc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C20H23ClF3NO/c1-19(2,26-3)17-8-7-15(12-18(17)21)13-25-10-9-14-5-4-6-16(11-14)20(22,23)24/h4-8,11-12,25H,9-10,13H2,1-3H3
InChIKeyJVMODQNAJPLYFP-UHFFFAOYSA-N
MW385.86 g/mol
LogP5.57
Rot. Bonds7

About N-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine

N-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine (PubChem CID 69342163) has the molecular formula C20H23ClF3NO and a molecular weight of 385.86 g/mol. Its IUPAC name is N-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
PubChem CID69342163
Molecular FormulaC20H23ClF3NO
Molecular Weight385.86 g/mol
Exact Mass385.14
IUPAC NameN-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
SMILESCOC(C)(C)c1ccc(CNCCc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C20H23ClF3NO/c1-19(2,26-3)17-8-7-15(12-18(17)21)13-25-10-9-14-5-4-6-16(11-14)20(22,23)24/h4-8,11-12,25H,9-10,13H2,1-3H3
InChIKeyJVMODQNAJPLYFP-UHFFFAOYSA-N
XLogP5.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.86
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 68700218
3-[[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylamino]methyl]aniline
CID 166855353
3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 28673176
2-pyridin-4-yl-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 60647921
N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 69346752
N-[(3-bromo-4-chlorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 83232273
N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 23512860
2-[3-(trifluoromethyl)phenyl]-N-(trimethylsilylmethyl)ethanamine
CID 67402200
2-propoxy-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 106451262
1-[4-(trifluoromethoxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine
CID 55464693
2,5-dichloro-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 104726294
1-[3-(trifluoromethyl)phenyl]-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine
CID 134015070

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of N-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine (CID 69342163) is N-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for N-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for N-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine is COC(C)(C)c1ccc(CNCCc2cccc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of N-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is JVMODQNAJPLYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3NO/c1-19(2,26-3)17-8-7-15(12-18(17)21)13-25-10-9-14-5-4-6-16(11-14)20(22,23)24/h4-8,11-12,25H,9-10,13H2,1-3H3.
What are the key properties of N-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
N-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 385.86 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 69342163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).