acetonitrile;2-bromo-1-(4-chlorophenyl)ethanone;1-(4-chlorophenyl)-2-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone;3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine

C46H50BrCl2F6N3O2 — CID 159411759

IUPACacetonitrile;2-bromo-1-(4-chlorophenyl)ethanone;1-(4-chlorophenyl)-2-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone;3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine
SMILESCC#N.FC(F)(F)c1ccc(CCC2CCCNC2)cc1.O=C(CBr)c1ccc(Cl)cc1.O=C(CN1CCCC(CCc2ccc(C(F)(F)F)cc2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClF3NO.C14H18F3N.C8H6BrClO.C2H3N/c23-20-11-7-18(8-12-20)21(28)15-27-13-1-2-17(14-27)4-3-16-5-9-19(10-6-16)22(24,25)26;15-14(16,17)13-7-5-11(6-8-13)3-4-12-2-1-9-18-10-12;9-5-8(11)6-1-3-7(10)4-2-6;1-2-3/h5-12,17H,1-4,13-15H2;5-8,12,18H,1-4,9-10H2;1-4H,5H2;1H3
InChIKeyLOQWOAREAHEZIO-UHFFFAOYSA-N
MW941.72 g/mol
LogP12.97
Rot. Bonds11

About acetonitrile;2-bromo-1-(4-chlorophenyl)ethanone;1-(4-chlorophenyl)-2-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone;3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine

acetonitrile;2-bromo-1-(4-chlorophenyl)ethanone;1-(4-chlorophenyl)-2-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone;3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine (PubChem CID 159411759) has the molecular formula C46H50BrCl2F6N3O2 and a molecular weight of 941.72 g/mol. Its IUPAC name is acetonitrile;2-bromo-1-(4-chlorophenyl)ethanone;1-(4-chlorophenyl)-2-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone;3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine.

Molecular Properties

Compound Nameacetonitrile;2-bromo-1-(4-chlorophenyl)ethanone;1-(4-chlorophenyl)-2-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone;3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine
PubChem CID159411759
Molecular FormulaC46H50BrCl2F6N3O2
Molecular Weight941.72 g/mol
Exact Mass939.24
IUPAC Nameacetonitrile;2-bromo-1-(4-chlorophenyl)ethanone;1-(4-chlorophenyl)-2-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone;3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine
SMILESCC#N.FC(F)(F)c1ccc(CCC2CCCNC2)cc1.O=C(CBr)c1ccc(Cl)cc1.O=C(CN1CCCC(CCc2ccc(C(F)(F)F)cc2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClF3NO.C14H18F3N.C8H6BrClO.C2H3N/c23-20-11-7-18(8-12-20)21(28)15-27-13-1-2-17(14-27)4-3-16-5-9-19(10-6-16)22(24,25)26;15-14(16,17)13-7-5-11(6-8-13)3-4-12-2-1-9-18-10-12;9-5-8(11)6-1-3-7(10)4-2-6;1-2-3/h5-12,17H,1-4,13-15H2;5-8,12,18H,1-4,9-10H2;1-4H,5H2;1H3
InChIKeyLOQWOAREAHEZIO-UHFFFAOYSA-N
XLogP12.97
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.72
LogP ≤ 512.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetonitrile;2-bromo-1-(4-chlorophenyl)ethanone;1-(4-chlorophenyl)-2-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone;3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine with MolForge

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Related Compounds

3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine
CID 167080885
(1S)-1-(4-chlorophenyl)-2-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanol
CID 58737422
CID 158710619
CID 158710619
(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanol
CID 58737453
CID 158089024
CID 158089024
methyl 4-(2-piperidin-3-ylethyl)benzoate
CID 126844861
1-(4-chlorophenyl)-3-[4-(2-piperidin-3-ylethyl)phenyl]urea;hydrochloride
CID 67240233
4-chloro-N-[4-[2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]benzamide
CID 124566306
N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-4-fluoro-N-methylbenzamide
CID 45179371
4-(2-pyrrolidin-3-ylethyl)benzoic acid;hydrochloride
CID 126844922
N-(piperidin-3-ylmethyl)-4-(trifluoromethyl)benzamide
CID 24701631
2-(3-hydroxypiperidin-1-yl)-1-(4-propylphenyl)ethanone
CID 62035423

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-bromo-1-(4-chlorophenyl)ethanone;1-(4-chlorophenyl)-2-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone;3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine?
The IUPAC name of acetonitrile;2-bromo-1-(4-chlorophenyl)ethanone;1-(4-chlorophenyl)-2-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone;3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine (CID 159411759) is acetonitrile;2-bromo-1-(4-chlorophenyl)ethanone;1-(4-chlorophenyl)-2-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone;3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine.
What is the SMILES notation for acetonitrile;2-bromo-1-(4-chlorophenyl)ethanone;1-(4-chlorophenyl)-2-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone;3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine?
The canonical SMILES for acetonitrile;2-bromo-1-(4-chlorophenyl)ethanone;1-(4-chlorophenyl)-2-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone;3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine is CC#N.FC(F)(F)c1ccc(CCC2CCCNC2)cc1.O=C(CBr)c1ccc(Cl)cc1.O=C(CN1CCCC(CCc2ccc(C(F)(F)F)cc2)C1)c1ccc(Cl)cc1.
What is the InChIKey of acetonitrile;2-bromo-1-(4-chlorophenyl)ethanone;1-(4-chlorophenyl)-2-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone;3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine?
The InChIKey is LOQWOAREAHEZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3NO.C14H18F3N.C8H6BrClO.C2H3N/c23-20-11-7-18(8-12-20)21(28)15-27-13-1-2-17(14-27)4-3-16-5-9-19(10-6-16)22(24,25)26;15-14(16,17)13-7-5-11(6-8-13)3-4-12-2-1-9-18-10-12;9-5-8(11)6-1-3-7(10)4-2-6;1-2-3/h5-12,17H,1-4,13-15H2;5-8,12,18H,1-4,9-10H2;1-4H,5H2;1H3.
What are the key properties of acetonitrile;2-bromo-1-(4-chlorophenyl)ethanone;1-(4-chlorophenyl)-2-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone;3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine?
acetonitrile;2-bromo-1-(4-chlorophenyl)ethanone;1-(4-chlorophenyl)-2-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone;3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine has a molecular weight of 941.72 g/mol, XLogP of 12.97, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-bromo-1-(4-chlorophenyl)ethanone;1-(4-chlorophenyl)-2-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone;3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine is sourced from PubChem (CID 159411759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).