2-chloro-6-methoxy-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol

C14H18ClF3N2O2 — CID 171173003

IUPAC2-chloro-6-methoxy-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
SMILESCOc1cc([C@@H](CC(F)(F)F)N2CCNCC2)cc(Cl)c1O
InChIInChI=1S/C14H18ClF3N2O2/c1-22-12-7-9(6-10(15)13(12)21)11(8-14(16,17)18)20-4-2-19-3-5-20/h6-7,11,19,21H,2-5,8H2,1H3/t11-/m1/s1
InChIKeyWKIVTBOXSPCGJX-LLVKDONJSA-N
MW338.76 g/mol
LogP2.95
Rot. Bonds4

About 2-chloro-6-methoxy-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol

2-chloro-6-methoxy-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol (PubChem CID 171173003) has the molecular formula C14H18ClF3N2O2 and a molecular weight of 338.76 g/mol. Its IUPAC name is 2-chloro-6-methoxy-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol.

Molecular Properties

Compound Name2-chloro-6-methoxy-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
PubChem CID171173003
Molecular FormulaC14H18ClF3N2O2
Molecular Weight338.76 g/mol
Exact Mass338.10
IUPAC Name2-chloro-6-methoxy-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
SMILESCOc1cc([C@@H](CC(F)(F)F)N2CCNCC2)cc(Cl)c1O
InChIInChI=1S/C14H18ClF3N2O2/c1-22-12-7-9(6-10(15)13(12)21)11(8-14(16,17)18)20-4-2-19-3-5-20/h6-7,11,19,21H,2-5,8H2,1H3/t11-/m1/s1
InChIKeyWKIVTBOXSPCGJX-LLVKDONJSA-N
XLogP2.95
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.76
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methoxy-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol?
The IUPAC name of 2-chloro-6-methoxy-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol (CID 171173003) is 2-chloro-6-methoxy-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol.
What is the SMILES notation for 2-chloro-6-methoxy-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol?
The canonical SMILES for 2-chloro-6-methoxy-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol is COc1cc([C@@H](CC(F)(F)F)N2CCNCC2)cc(Cl)c1O.
What is the InChIKey of 2-chloro-6-methoxy-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol?
The InChIKey is WKIVTBOXSPCGJX-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18ClF3N2O2/c1-22-12-7-9(6-10(15)13(12)21)11(8-14(16,17)18)20-4-2-19-3-5-20/h6-7,11,19,21H,2-5,8H2,1H3/t11-/m1/s1.
What are the key properties of 2-chloro-6-methoxy-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol?
2-chloro-6-methoxy-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol has a molecular weight of 338.76 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methoxy-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol is sourced from PubChem (CID 171173003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).