4-[2-[4-[(4-bromo-2-chlorophenyl)-difluoromethyl]phenyl]ethyl]piperidine

C20H21BrClF2N — CID 171082044

IUPAC4-[2-[4-[(4-bromo-2-chlorophenyl)-difluoromethyl]phenyl]ethyl]piperidine
SMILESFC(F)(c1ccc(CCC2CCNCC2)cc1)c1ccc(Br)cc1Cl
InChIInChI=1S/C20H21BrClF2N/c21-17-7-8-18(19(22)13-17)20(23,24)16-5-3-14(4-6-16)1-2-15-9-11-25-12-10-15/h3-8,13,15,25H,1-2,9-12H2
InChIKeyQTPCFHZVMBWUFV-UHFFFAOYSA-N
MW428.75 g/mol
LogP6.17
Rot. Bonds5

About 4-[2-[4-[(4-bromo-2-chlorophenyl)-difluoromethyl]phenyl]ethyl]piperidine

4-[2-[4-[(4-bromo-2-chlorophenyl)-difluoromethyl]phenyl]ethyl]piperidine (PubChem CID 171082044) has the molecular formula C20H21BrClF2N and a molecular weight of 428.75 g/mol. Its IUPAC name is 4-[2-[4-[(4-bromo-2-chlorophenyl)-difluoromethyl]phenyl]ethyl]piperidine.

Molecular Properties

Compound Name4-[2-[4-[(4-bromo-2-chlorophenyl)-difluoromethyl]phenyl]ethyl]piperidine
PubChem CID171082044
Molecular FormulaC20H21BrClF2N
Molecular Weight428.75 g/mol
Exact Mass427.05
IUPAC Name4-[2-[4-[(4-bromo-2-chlorophenyl)-difluoromethyl]phenyl]ethyl]piperidine
SMILESFC(F)(c1ccc(CCC2CCNCC2)cc1)c1ccc(Br)cc1Cl
InChIInChI=1S/C20H21BrClF2N/c21-17-7-8-18(19(22)13-17)20(23,24)16-5-3-14(4-6-16)1-2-15-9-11-25-12-10-15/h3-8,13,15,25H,1-2,9-12H2
InChIKeyQTPCFHZVMBWUFV-UHFFFAOYSA-N
XLogP6.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.75
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3S,4R)-3-[(E)-2-(5-bromo-2-chlorophenyl)ethenyl]-4-(4-fluorophenyl)piperidine
CID 44447596
(3R,4R)-3-[2-(5-bromo-2-chlorophenyl)ethyl]-4-fluoropiperidine;hydrochloride
CID 9950618
(3S,4S)-3-[3-(5-bromo-2-chlorophenyl)propyl]-4-fluoropiperidine;hydrochloride
CID 45260339
4-(4-Bromophenyl)-4-(4-chloro-3-fluorophenyl)piperidin-1-ium
CID 58302949
4-(4-Bromo-phenyl)-4-(4-chloro-3-fluoro-phenyl)-piperidine
CID 58302950
3-[2-(5-Bromo-2-chlorophenyl)ethyl]-4-fluoropiperidine
CID 69592736
3-(4-Bromo-2-chlorophenyl)azetidine;3-(4-bromo-2-chlorophenyl)-1-(2,2,2-trifluoroethyl)azetidine;hydrochloride
CID 156565967
(3R,4R)-3-[2-(5-Bromo-2-chloro-phenyl)-ethyl]-4-fluoro-piperidine; hydrochloride
CID 9950619
N-[(4-bromo-2-chlorophenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 43805302
N-[(4-bromo-2-chlorophenyl)-(2,5-difluorophenyl)methyl]propan-1-amine
CID 43805308
N-[(4-bromo-2-chlorophenyl)-(2,4-difluorophenyl)methyl]propan-1-amine
CID 43805311
N-[(4-bromo-2-chlorophenyl)-(3,4-difluorophenyl)methyl]propan-1-amine
CID 43805312

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(4-bromo-2-chlorophenyl)-difluoromethyl]phenyl]ethyl]piperidine?
The IUPAC name of 4-[2-[4-[(4-bromo-2-chlorophenyl)-difluoromethyl]phenyl]ethyl]piperidine (CID 171082044) is 4-[2-[4-[(4-bromo-2-chlorophenyl)-difluoromethyl]phenyl]ethyl]piperidine.
What is the SMILES notation for 4-[2-[4-[(4-bromo-2-chlorophenyl)-difluoromethyl]phenyl]ethyl]piperidine?
The canonical SMILES for 4-[2-[4-[(4-bromo-2-chlorophenyl)-difluoromethyl]phenyl]ethyl]piperidine is FC(F)(c1ccc(CCC2CCNCC2)cc1)c1ccc(Br)cc1Cl.
What is the InChIKey of 4-[2-[4-[(4-bromo-2-chlorophenyl)-difluoromethyl]phenyl]ethyl]piperidine?
The InChIKey is QTPCFHZVMBWUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClF2N/c21-17-7-8-18(19(22)13-17)20(23,24)16-5-3-14(4-6-16)1-2-15-9-11-25-12-10-15/h3-8,13,15,25H,1-2,9-12H2.
What are the key properties of 4-[2-[4-[(4-bromo-2-chlorophenyl)-difluoromethyl]phenyl]ethyl]piperidine?
4-[2-[4-[(4-bromo-2-chlorophenyl)-difluoromethyl]phenyl]ethyl]piperidine has a molecular weight of 428.75 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(4-bromo-2-chlorophenyl)-difluoromethyl]phenyl]ethyl]piperidine is sourced from PubChem (CID 171082044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).