2-chloro-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol

C14H19ClF2N2O2 — CID 171177953

IUPAC2-chloro-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol
SMILESCOc1cc([C@@H](CC(F)F)N2CCNCC2)cc(Cl)c1O
InChIInChI=1S/C14H19ClF2N2O2/c1-21-12-7-9(6-10(15)14(12)20)11(8-13(16)17)19-4-2-18-3-5-19/h6-7,11,13,18,20H,2-5,8H2,1H3/t11-/m1/s1
InChIKeyOZFIBZCIRZXCFU-LLVKDONJSA-N
MW320.77 g/mol
LogP2.66
Rot. Bonds5

About 2-chloro-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol

2-chloro-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol (PubChem CID 171177953) has the molecular formula C14H19ClF2N2O2 and a molecular weight of 320.77 g/mol. Its IUPAC name is 2-chloro-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-chloro-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol
PubChem CID171177953
Molecular FormulaC14H19ClF2N2O2
Molecular Weight320.77 g/mol
Exact Mass320.11
IUPAC Name2-chloro-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol
SMILESCOc1cc([C@@H](CC(F)F)N2CCNCC2)cc(Cl)c1O
InChIInChI=1S/C14H19ClF2N2O2/c1-21-12-7-9(6-10(15)14(12)20)11(8-13(16)17)19-4-2-18-3-5-19/h6-7,11,13,18,20H,2-5,8H2,1H3/t11-/m1/s1
InChIKeyOZFIBZCIRZXCFU-LLVKDONJSA-N
XLogP2.66
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.77
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol?
The IUPAC name of 2-chloro-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol (CID 171177953) is 2-chloro-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol.
What is the SMILES notation for 2-chloro-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol?
The canonical SMILES for 2-chloro-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol is COc1cc([C@@H](CC(F)F)N2CCNCC2)cc(Cl)c1O.
What is the InChIKey of 2-chloro-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol?
The InChIKey is OZFIBZCIRZXCFU-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19ClF2N2O2/c1-21-12-7-9(6-10(15)14(12)20)11(8-13(16)17)19-4-2-18-3-5-19/h6-7,11,13,18,20H,2-5,8H2,1H3/t11-/m1/s1.
What are the key properties of 2-chloro-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol?
2-chloro-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol has a molecular weight of 320.77 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol is sourced from PubChem (CID 171177953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).