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

C15H21Cl2F3N2O2 — CID 171167660

IUPAC2-chloro-6-methoxy-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
SMILESCOc1cc([C@H](CCC(F)(F)F)N2CCNCC2)cc(Cl)c1O.Cl
InChIInChI=1S/C15H20ClF3N2O2.ClH/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;1H/t12-;/m0./s1
InChIKeyHXCAGRLCRLFOMG-YDALLXLXSA-N
MW389.25 g/mol
LogP3.76
Rot. Bonds5

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

2-chloro-6-methoxy-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride (PubChem CID 171167660) has the molecular formula C15H21Cl2F3N2O2 and a molecular weight of 389.25 g/mol. Its IUPAC name is 2-chloro-6-methoxy-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride.

Molecular Properties

Compound Name2-chloro-6-methoxy-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
PubChem CID171167660
Molecular FormulaC15H21Cl2F3N2O2
Molecular Weight389.25 g/mol
Exact Mass388.09
IUPAC Name2-chloro-6-methoxy-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
SMILESCOc1cc([C@H](CCC(F)(F)F)N2CCNCC2)cc(Cl)c1O.Cl
InChIInChI=1S/C15H20ClF3N2O2.ClH/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;1H/t12-;/m0./s1
InChIKeyHXCAGRLCRLFOMG-YDALLXLXSA-N
XLogP3.76
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 53.76
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-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride?
The IUPAC name of 2-chloro-6-methoxy-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride (CID 171167660) is 2-chloro-6-methoxy-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride.
What is the SMILES notation for 2-chloro-6-methoxy-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride?
The canonical SMILES for 2-chloro-6-methoxy-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride is COc1cc([C@H](CCC(F)(F)F)N2CCNCC2)cc(Cl)c1O.Cl.
What is the InChIKey of 2-chloro-6-methoxy-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride?
The InChIKey is HXCAGRLCRLFOMG-YDALLXLXSA-N. The full InChI is InChI=1S/C15H20ClF3N2O2.ClH/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;1H/t12-;/m0./s1.
What are the key properties of 2-chloro-6-methoxy-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride?
2-chloro-6-methoxy-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride has a molecular weight of 389.25 g/mol, XLogP of 3.76, 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-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride is sourced from PubChem (CID 171167660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).