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

C15H22Cl3F3N2O2 — CID 171304123

IUPAC2-chloro-6-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCOc1cc([C@@H](CCC(F)(F)F)N2CCNCC2)cc(Cl)c1O.Cl.Cl
InChIInChI=1S/C15H20ClF3N2O2.2ClH/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;2*1H/t12-;;/m1../s1
InChIKeyCEFBTOLOLSFHDK-CURYUGHLSA-N
MW425.71 g/mol
LogP4.19
Rot. Bonds5

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

2-chloro-6-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride (PubChem CID 171304123) has the molecular formula C15H22Cl3F3N2O2 and a molecular weight of 425.71 g/mol. Its IUPAC name is 2-chloro-6-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-chloro-6-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
PubChem CID171304123
Molecular FormulaC15H22Cl3F3N2O2
Molecular Weight425.71 g/mol
Exact Mass424.07
IUPAC Name2-chloro-6-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCOc1cc([C@@H](CCC(F)(F)F)N2CCNCC2)cc(Cl)c1O.Cl.Cl
InChIInChI=1S/C15H20ClF3N2O2.2ClH/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;2*1H/t12-;;/m1../s1
InChIKeyCEFBTOLOLSFHDK-CURYUGHLSA-N
XLogP4.19
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.71
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-chloro-6-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride with MolForge

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Related Compounds

2,6-dimethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171168552
2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;hydrochloride
CID 171182151
2-chloro-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171296208
(3S)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306414
2-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171303539
1-[(1S)-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171163032
2,6-diiodo-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171167835
4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol;dihydrochloride
CID 171273772
2-chloro-4-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methoxyphenol;dihydrochloride
CID 171296210
1-[(1S)-4,4,4-trifluoro-1-(4-fluoro-3-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171302731
4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol
CID 171182345
1-[(1R)-1-(3,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171168494

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The IUPAC name of 2-chloro-6-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride (CID 171304123) is 2-chloro-6-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride.
What is the SMILES notation for 2-chloro-6-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The canonical SMILES for 2-chloro-6-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride is COc1cc([C@@H](CCC(F)(F)F)N2CCNCC2)cc(Cl)c1O.Cl.Cl.
What is the InChIKey of 2-chloro-6-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The InChIKey is CEFBTOLOLSFHDK-CURYUGHLSA-N. The full InChI is InChI=1S/C15H20ClF3N2O2.2ClH/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;2*1H/t12-;;/m1../s1.
What are the key properties of 2-chloro-6-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
2-chloro-6-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride has a molecular weight of 425.71 g/mol, XLogP of 4.19, 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;dihydrochloride is sourced from PubChem (CID 171304123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).