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

C14H19Cl2F3N2O2 — CID 171173004

IUPAC2-chloro-6-methoxy-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
SMILESCOc1cc([C@@H](CC(F)(F)F)N2CCNCC2)cc(Cl)c1O.Cl
InChIInChI=1S/C14H18ClF3N2O2.ClH/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;1H/t11-;/m1./s1
InChIKeyCAMLWPAYUFPCHX-RFVHGSKJSA-N
MW375.22 g/mol
LogP3.37
Rot. Bonds4

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

2-chloro-6-methoxy-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride (PubChem CID 171173004) has the molecular formula C14H19Cl2F3N2O2 and a molecular weight of 375.22 g/mol. Its IUPAC name is 2-chloro-6-methoxy-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride.

Molecular Properties

Compound Name2-chloro-6-methoxy-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
PubChem CID171173004
Molecular FormulaC14H19Cl2F3N2O2
Molecular Weight375.22 g/mol
Exact Mass374.08
IUPAC Name2-chloro-6-methoxy-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
SMILESCOc1cc([C@@H](CC(F)(F)F)N2CCNCC2)cc(Cl)c1O.Cl
InChIInChI=1S/C14H18ClF3N2O2.ClH/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;1H/t11-;/m1./s1
InChIKeyCAMLWPAYUFPCHX-RFVHGSKJSA-N
XLogP3.37
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 53.37
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;hydrochloride?
The IUPAC name of 2-chloro-6-methoxy-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride (CID 171173004) is 2-chloro-6-methoxy-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride.
What is the SMILES notation for 2-chloro-6-methoxy-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?
The canonical SMILES for 2-chloro-6-methoxy-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride is COc1cc([C@@H](CC(F)(F)F)N2CCNCC2)cc(Cl)c1O.Cl.
What is the InChIKey of 2-chloro-6-methoxy-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?
The InChIKey is CAMLWPAYUFPCHX-RFVHGSKJSA-N. The full InChI is InChI=1S/C14H18ClF3N2O2.ClH/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;1H/t11-;/m1./s1.
What are the key properties of 2-chloro-6-methoxy-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?
2-chloro-6-methoxy-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride has a molecular weight of 375.22 g/mol, XLogP of 3.37, 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;hydrochloride is sourced from PubChem (CID 171173004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).