N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine

C20H24F3NO — CID 68700218

IUPACN-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
SMILESCC(C)(C)Oc1ccc(CNCCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H24F3NO/c1-19(2,3)25-18-9-7-16(8-10-18)14-24-12-11-15-5-4-6-17(13-15)20(21,22)23/h4-10,13,24H,11-12,14H2,1-3H3
InChIKeySMTRFDAQFKUODM-UHFFFAOYSA-N
MW351.41 g/mol
LogP5.22
Rot. Bonds6

About N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine

N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine (PubChem CID 68700218) has the molecular formula C20H24F3NO and a molecular weight of 351.41 g/mol. Its IUPAC name is N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
PubChem CID68700218
Molecular FormulaC20H24F3NO
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC NameN-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
SMILESCC(C)(C)Oc1ccc(CNCCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H24F3NO/c1-19(2,3)25-18-9-7-16(8-10-18)14-24-12-11-15-5-4-6-17(13-15)20(21,22)23/h4-10,13,24H,11-12,14H2,1-3H3
InChIKeySMTRFDAQFKUODM-UHFFFAOYSA-N
XLogP5.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.41
LogP ≤ 55.22
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

1-[4-(trifluoromethoxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine
CID 55464693
N-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 69342163
N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 23512860
N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 69346752
2-pyridin-4-yl-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 60647921
2-[3-(trifluoromethyl)phenyl]-N-(trimethylsilylmethyl)ethanamine
CID 67402200
tert-butyl 2-methyl-2-[4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenoxy]propanoate
CID 59643448
N-benzyl-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 24754485
3-(3-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 144539851
3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 28673176
2-propoxy-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 106451262
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 155978367

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine (CID 68700218) is N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine is CC(C)(C)Oc1ccc(CNCCc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is SMTRFDAQFKUODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3NO/c1-19(2,3)25-18-9-7-16(8-10-18)14-24-12-11-15-5-4-6-17(13-15)20(21,22)23/h4-10,13,24H,11-12,14H2,1-3H3.
What are the key properties of N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 351.41 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 68700218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).