2,3-dihydro-1,4-benzodioxine;(3S)-1-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine;trifluoromethylbenzene

C29H31F6NO3 — CID 142125090

IUPAC2,3-dihydro-1,4-benzodioxine;(3S)-1-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine;trifluoromethylbenzene
SMILESCN1CCC[C@H](COc2ccc(C(F)(F)F)cc2)C1.FC(F)(F)c1ccccc1.c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H18F3NO.C8H8O2.C7H5F3/c1-18-8-2-3-11(9-18)10-19-13-6-4-12(5-7-13)14(15,16)17;1-2-4-8-7(3-1)9-5-6-10-8;8-7(9,10)6-4-2-1-3-5-6/h4-7,11H,2-3,8-10H2,1H3;1-4H,5-6H2;1-5H/t11-;;/m0../s1
InChIKeyJYKBRDOCCFVFPN-IDMXKUIJSA-N
MW555.56 g/mol
LogP7.59
Rot. Bonds3

About 2,3-dihydro-1,4-benzodioxine;(3S)-1-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine;trifluoromethylbenzene

2,3-dihydro-1,4-benzodioxine;(3S)-1-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine;trifluoromethylbenzene (PubChem CID 142125090) has the molecular formula C29H31F6NO3 and a molecular weight of 555.56 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxine;(3S)-1-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine;trifluoromethylbenzene.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxine;(3S)-1-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine;trifluoromethylbenzene
PubChem CID142125090
Molecular FormulaC29H31F6NO3
Molecular Weight555.56 g/mol
Exact Mass555.22
IUPAC Name2,3-dihydro-1,4-benzodioxine;(3S)-1-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine;trifluoromethylbenzene
SMILESCN1CCC[C@H](COc2ccc(C(F)(F)F)cc2)C1.FC(F)(F)c1ccccc1.c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H18F3NO.C8H8O2.C7H5F3/c1-18-8-2-3-11(9-18)10-19-13-6-4-12(5-7-13)14(15,16)17;1-2-4-8-7(3-1)9-5-6-10-8;8-7(9,10)6-4-2-1-3-5-6/h4-7,11H,2-3,8-10H2,1H3;1-4H,5-6H2;1-5H/t11-;;/m0../s1
InChIKeyJYKBRDOCCFVFPN-IDMXKUIJSA-N
XLogP7.59
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.56
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,3-dihydro-1,4-benzodioxine;(3S)-1-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine;trifluoromethylbenzene with MolForge

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Related Compounds

1-methyl-3-[[4-[(E)-2-phenylethenyl]phenoxy]methyl]piperidine
CID 134126084
4-[[(3R)-1-methylpiperidin-3-yl]methoxy]phenol
CID 165429310
2-chloro-1-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 162679473
acetylene;(3S)-1-[2-[1-(2-methoxyphenyl)cyclobutyl]ethyl]-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine
CID 143089642
[4-(4-chlorophenyl)oxan-4-yl]-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone;ethane
CID 143089641
(2R,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid
CID 141207575
2-[1-(2-methoxyphenyl)cyclobutyl]-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde
CID 87965798
(3S)-3-[(3-iodophenoxy)methyl]-1-methylpiperidine
CID 165429240
3-[[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenoxy]methyl]-1-methylpiperidine
CID 21184166
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
CID 67637810
2-(4-chlorophenyl)-1-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 58737477
2-(4-chlorophenyl)-2-cyclobutyl-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde
CID 87988857

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxine;(3S)-1-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine;trifluoromethylbenzene?
The IUPAC name of 2,3-dihydro-1,4-benzodioxine;(3S)-1-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine;trifluoromethylbenzene (CID 142125090) is 2,3-dihydro-1,4-benzodioxine;(3S)-1-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine;trifluoromethylbenzene.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxine;(3S)-1-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine;trifluoromethylbenzene?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxine;(3S)-1-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine;trifluoromethylbenzene is CN1CCC[C@H](COc2ccc(C(F)(F)F)cc2)C1.FC(F)(F)c1ccccc1.c1ccc2c(c1)OCCO2.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxine;(3S)-1-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine;trifluoromethylbenzene?
The InChIKey is JYKBRDOCCFVFPN-IDMXKUIJSA-N. The full InChI is InChI=1S/C14H18F3NO.C8H8O2.C7H5F3/c1-18-8-2-3-11(9-18)10-19-13-6-4-12(5-7-13)14(15,16)17;1-2-4-8-7(3-1)9-5-6-10-8;8-7(9,10)6-4-2-1-3-5-6/h4-7,11H,2-3,8-10H2,1H3;1-4H,5-6H2;1-5H/t11-;;/m0../s1.
What are the key properties of 2,3-dihydro-1,4-benzodioxine;(3S)-1-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine;trifluoromethylbenzene?
2,3-dihydro-1,4-benzodioxine;(3S)-1-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine;trifluoromethylbenzene has a molecular weight of 555.56 g/mol, XLogP of 7.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxine;(3S)-1-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine;trifluoromethylbenzene is sourced from PubChem (CID 142125090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).