N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine

C19H20F3NO2 — CID 69346752

IUPACN-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
SMILESCC1(C)Oc2ccc(CNCCc3cccc(C(F)(F)F)c3)cc2O1
InChIInChI=1S/C19H20F3NO2/c1-18(2)24-16-7-6-14(11-17(16)25-18)12-23-9-8-13-4-3-5-15(10-13)19(20,21)22/h3-7,10-11,23H,8-9,12H2,1-2H3
InChIKeyDKEHYWNOOIUXTO-UHFFFAOYSA-N
MW351.37 g/mol
LogP4.55
Rot. Bonds5

About N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine

N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine (PubChem CID 69346752) has the molecular formula C19H20F3NO2 and a molecular weight of 351.37 g/mol. Its IUPAC name is N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
PubChem CID69346752
Molecular FormulaC19H20F3NO2
Molecular Weight351.37 g/mol
Exact Mass351.14
IUPAC NameN-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
SMILESCC1(C)Oc2ccc(CNCCc3cccc(C(F)(F)F)c3)cc2O1
InChIInChI=1S/C19H20F3NO2/c1-18(2)24-16-7-6-14(11-17(16)25-18)12-23-9-8-13-4-3-5-15(10-13)19(20,21)22/h3-7,10-11,23H,8-9,12H2,1-2H3
InChIKeyDKEHYWNOOIUXTO-UHFFFAOYSA-N
XLogP4.55
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 54.55
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

N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 68700218
2-pyridin-4-yl-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 60647921
2-[3-(trifluoromethyl)phenyl]-N-(trimethylsilylmethyl)ethanamine
CID 67402200
N-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 69342163
3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 28673176
N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 23512860
N-[(3-bromo-4-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 105400992
2-propoxy-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 106451262
N-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]acetamide
CID 28684436
N-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 91425656
5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-1-ol
CID 62227696
1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]cyclobutan-1-amine
CID 115765833

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine (CID 69346752) is N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine is CC1(C)Oc2ccc(CNCCc3cccc(C(F)(F)F)c3)cc2O1.
What is the InChIKey of N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is DKEHYWNOOIUXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO2/c1-18(2)24-16-7-6-14(11-17(16)25-18)12-23-9-8-13-4-3-5-15(10-13)19(20,21)22/h3-7,10-11,23H,8-9,12H2,1-2H3.
What are the key properties of N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 351.37 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 69346752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).