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

C15H20ClF3N2O2 — CID 171172997

IUPAC2-chloro-6-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
SMILESCOc1cc([C@@H](CCC(F)(F)F)N2CCNCC2)cc(Cl)c1O
InChIInChI=1S/C15H20ClF3N2O2/c1-23-13-9-10(8-11(16)14(13)22)12(2-3-15(17,18)19)21-6-4-20-5-7-21/h8-9,12,20,22H,2-7H2,1H3/t12-/m1/s1
InChIKeyQWCBADZWFGFBLC-GFCCVEGCSA-N
MW352.78 g/mol
LogP3.34
Rot. Bonds5

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

2-chloro-6-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol (PubChem CID 171172997) has the molecular formula C15H20ClF3N2O2 and a molecular weight of 352.78 g/mol. Its IUPAC name is 2-chloro-6-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol.

Molecular Properties

Compound Name2-chloro-6-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
PubChem CID171172997
Molecular FormulaC15H20ClF3N2O2
Molecular Weight352.78 g/mol
Exact Mass352.12
IUPAC Name2-chloro-6-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
SMILESCOc1cc([C@@H](CCC(F)(F)F)N2CCNCC2)cc(Cl)c1O
InChIInChI=1S/C15H20ClF3N2O2/c1-23-13-9-10(8-11(16)14(13)22)12(2-3-15(17,18)19)21-6-4-20-5-7-21/h8-9,12,20,22H,2-7H2,1H3/t12-/m1/s1
InChIKeyQWCBADZWFGFBLC-GFCCVEGCSA-N
XLogP3.34
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 53.34
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)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol?
The IUPAC name of 2-chloro-6-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol (CID 171172997) is 2-chloro-6-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol.
What is the SMILES notation for 2-chloro-6-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol?
The canonical SMILES for 2-chloro-6-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol is COc1cc([C@@H](CCC(F)(F)F)N2CCNCC2)cc(Cl)c1O.
What is the InChIKey of 2-chloro-6-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol?
The InChIKey is QWCBADZWFGFBLC-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20ClF3N2O2/c1-23-13-9-10(8-11(16)14(13)22)12(2-3-15(17,18)19)21-6-4-20-5-7-21/h8-9,12,20,22H,2-7H2,1H3/t12-/m1/s1.
What are the key properties of 2-chloro-6-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol?
2-chloro-6-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol has a molecular weight of 352.78 g/mol, XLogP of 3.34, 5 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)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol is sourced from PubChem (CID 171172997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).