1-[(2-chloro-4-fluorophenyl)methyl]-4,4-difluoro-3-(2-phenylethyl)piperidine

C20H21ClF3N — CID 134137585

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-4,4-difluoro-3-(2-phenylethyl)piperidine
SMILESFc1ccc(CN2CCC(F)(F)C(CCc3ccccc3)C2)c(Cl)c1
InChIInChI=1S/C20H21ClF3N/c21-19-12-18(22)9-7-16(19)13-25-11-10-20(23,24)17(14-25)8-6-15-4-2-1-3-5-15/h1-5,7,9,12,17H,6,8,10-11,13-14H2
InChIKeyQZQHGHZZPFFAFY-UHFFFAOYSA-N
MW367.84 g/mol
LogP5.57
Rot. Bonds5

About 1-[(2-chloro-4-fluorophenyl)methyl]-4,4-difluoro-3-(2-phenylethyl)piperidine

1-[(2-chloro-4-fluorophenyl)methyl]-4,4-difluoro-3-(2-phenylethyl)piperidine (PubChem CID 134137585) has the molecular formula C20H21ClF3N and a molecular weight of 367.84 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-4,4-difluoro-3-(2-phenylethyl)piperidine.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-4,4-difluoro-3-(2-phenylethyl)piperidine
PubChem CID134137585
Molecular FormulaC20H21ClF3N
Molecular Weight367.84 g/mol
Exact Mass367.13
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-4,4-difluoro-3-(2-phenylethyl)piperidine
SMILESFc1ccc(CN2CCC(F)(F)C(CCc3ccccc3)C2)c(Cl)c1
InChIInChI=1S/C20H21ClF3N/c21-19-12-18(22)9-7-16(19)13-25-11-10-20(23,24)17(14-25)8-6-15-4-2-1-3-5-15/h1-5,7,9,12,17H,6,8,10-11,13-14H2
InChIKeyQZQHGHZZPFFAFY-UHFFFAOYSA-N
XLogP5.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.84
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-4,4-difluoro-3-(2-phenylethyl)piperidine?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-4,4-difluoro-3-(2-phenylethyl)piperidine (CID 134137585) is 1-[(2-chloro-4-fluorophenyl)methyl]-4,4-difluoro-3-(2-phenylethyl)piperidine.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-4,4-difluoro-3-(2-phenylethyl)piperidine?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-4,4-difluoro-3-(2-phenylethyl)piperidine is Fc1ccc(CN2CCC(F)(F)C(CCc3ccccc3)C2)c(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-4,4-difluoro-3-(2-phenylethyl)piperidine?
The InChIKey is QZQHGHZZPFFAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N/c21-19-12-18(22)9-7-16(19)13-25-11-10-20(23,24)17(14-25)8-6-15-4-2-1-3-5-15/h1-5,7,9,12,17H,6,8,10-11,13-14H2.
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-4,4-difluoro-3-(2-phenylethyl)piperidine?
1-[(2-chloro-4-fluorophenyl)methyl]-4,4-difluoro-3-(2-phenylethyl)piperidine has a molecular weight of 367.84 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methyl]-4,4-difluoro-3-(2-phenylethyl)piperidine is sourced from PubChem (CID 134137585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).