1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-(trifluoromethylsulfanyl)piperidin-4-amine

C20H26BrF3N2OS — CID 170638678

IUPAC1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-(trifluoromethylsulfanyl)piperidin-4-amine
SMILESFC(F)(F)SNC1CCN(Cc2ccccc2)CC1COC1CC=C(Br)CC1
InChIInChI=1S/C20H26BrF3N2OS/c21-17-6-8-18(9-7-17)27-14-16-13-26(12-15-4-2-1-3-5-15)11-10-19(16)25-28-20(22,23)24/h1-6,16,18-19,25H,7-14H2
InChIKeyREZKXVOTGGVECR-UHFFFAOYSA-N
MW479.41 g/mol
LogP5.48
Rot. Bonds7

About 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-(trifluoromethylsulfanyl)piperidin-4-amine

1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-(trifluoromethylsulfanyl)piperidin-4-amine (PubChem CID 170638678) has the molecular formula C20H26BrF3N2OS and a molecular weight of 479.41 g/mol. Its IUPAC name is 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-(trifluoromethylsulfanyl)piperidin-4-amine.

Molecular Properties

Compound Name1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-(trifluoromethylsulfanyl)piperidin-4-amine
PubChem CID170638678
Molecular FormulaC20H26BrF3N2OS
Molecular Weight479.41 g/mol
Exact Mass478.09
IUPAC Name1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-(trifluoromethylsulfanyl)piperidin-4-amine
SMILESFC(F)(F)SNC1CCN(Cc2ccccc2)CC1COC1CC=C(Br)CC1
InChIInChI=1S/C20H26BrF3N2OS/c21-17-6-8-18(9-7-17)27-14-16-13-26(12-15-4-2-1-3-5-15)11-10-19(16)25-28-20(22,23)24/h1-6,16,18-19,25H,7-14H2
InChIKeyREZKXVOTGGVECR-UHFFFAOYSA-N
XLogP5.48
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.41
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-1-(oxan-4-yl)-2-(trifluoromethyl)piperidin-4-amine
CID 118454348
(2R)-N-benzyl-1-(oxan-4-yl)-2-(trifluoromethyl)piperidin-4-amine
CID 118454483
(2S)-N-benzyl-1-(oxan-4-yl)-2-(trifluoromethyl)piperidin-4-amine
CID 118454802
N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
CID 170638574
N-[(3R,4S)-1-benzyl-3-[[4-(methylidene-lambda3-bromanyl)cyclohex-3-en-1-yl]oxymethyl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
CID 170638588
N-[(3R,4S)-1-benzyl-3-(prop-2-enoxymethyl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
CID 170638639
N-[1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
CID 176829118
1-benzyl-3-(ethoxymethyl)-N-methylsulfanylpiperidin-4-amine
CID 170638485
N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]methanesulfonamide
CID 170638487
1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-methylsulfanylpiperidin-4-amine
CID 170638491
1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-methylpiperidin-4-amine;ethane
CID 170638526
N-[1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]methanesulfinamide
CID 170638533

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-(trifluoromethylsulfanyl)piperidin-4-amine?
The IUPAC name of 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-(trifluoromethylsulfanyl)piperidin-4-amine (CID 170638678) is 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-(trifluoromethylsulfanyl)piperidin-4-amine.
What is the SMILES notation for 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-(trifluoromethylsulfanyl)piperidin-4-amine?
The canonical SMILES for 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-(trifluoromethylsulfanyl)piperidin-4-amine is FC(F)(F)SNC1CCN(Cc2ccccc2)CC1COC1CC=C(Br)CC1.
What is the InChIKey of 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-(trifluoromethylsulfanyl)piperidin-4-amine?
The InChIKey is REZKXVOTGGVECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrF3N2OS/c21-17-6-8-18(9-7-17)27-14-16-13-26(12-15-4-2-1-3-5-15)11-10-19(16)25-28-20(22,23)24/h1-6,16,18-19,25H,7-14H2.
What are the key properties of 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-(trifluoromethylsulfanyl)piperidin-4-amine?
1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-(trifluoromethylsulfanyl)piperidin-4-amine has a molecular weight of 479.41 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-(trifluoromethylsulfanyl)piperidin-4-amine is sourced from PubChem (CID 170638678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).