N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethanamine

C24H28F3NO3 — CID 41076145

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethanamine
SMILESCC1(C)C[C@](CCNCc2ccc3c(c2)OCO3)(c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C24H28F3NO3/c1-22(2)15-23(9-11-31-22,18-4-3-5-19(13-18)24(25,26)27)8-10-28-14-17-6-7-20-21(12-17)30-16-29-20/h3-7,12-13,28H,8-11,14-16H2,1-2H3/t23-/m1/s1
InChIKeyNSPYYTLYXJEXFA-HSZRJFAPSA-N
MW435.49 g/mol
LogP5.44
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethanamine

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethanamine (PubChem CID 41076145) has the molecular formula C24H28F3NO3 and a molecular weight of 435.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethanamine
PubChem CID41076145
Molecular FormulaC24H28F3NO3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethanamine
SMILESCC1(C)C[C@](CCNCc2ccc3c(c2)OCO3)(c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C24H28F3NO3/c1-22(2)15-23(9-11-31-22,18-4-3-5-19(13-18)24(25,26)27)8-10-28-14-17-6-7-20-21(12-17)30-16-29-20/h3-7,12-13,28H,8-11,14-16H2,1-2H3/t23-/m1/s1
InChIKeyNSPYYTLYXJEXFA-HSZRJFAPSA-N
XLogP5.44
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethanamine
CID 39378245
2-[(4S)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethylazanium
CID 2013212
(4S)-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,2-dimethyloxan-4-ol
CID 753773
3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline
CID 53387394
2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 129158559
N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 69346752
1-(1,3-benzodioxol-5-yl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 107165772
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethanamine
CID 7091291
1-pyridin-4-yl-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]methanamine
CID 75405292
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine
CID 80695679
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 62906637
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,6R)-4-(4-fluorophenyl)-2,6-di(propan-2-yl)oxan-4-yl]ethanamine
CID 125433404

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethanamine (CID 41076145) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethanamine is CC1(C)C[C@](CCNCc2ccc3c(c2)OCO3)(c2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethanamine?
The InChIKey is NSPYYTLYXJEXFA-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H28F3NO3/c1-22(2)15-23(9-11-31-22,18-4-3-5-19(13-18)24(25,26)27)8-10-28-14-17-6-7-20-21(12-17)30-16-29-20/h3-7,12-13,28H,8-11,14-16H2,1-2H3/t23-/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethanamine?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethanamine has a molecular weight of 435.49 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethanamine is sourced from PubChem (CID 41076145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).