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

C14H19ClF4N2O — CID 171162839

IUPAC2-fluoro-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
SMILESCl.Oc1ccc([C@H](CCC(F)(F)F)N2CCNCC2)cc1F
InChIInChI=1S/C14H18F4N2O.ClH/c15-11-9-10(1-2-13(11)21)12(3-4-14(16,17)18)20-7-5-19-6-8-20;/h1-2,9,12,19,21H,3-8H2;1H/t12-;/m0./s1
InChIKeyNZXSVJALWCZUGT-YDALLXLXSA-N
MW342.76 g/mol
LogP3.24
Rot. Bonds4

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

2-fluoro-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride (PubChem CID 171162839) has the molecular formula C14H19ClF4N2O and a molecular weight of 342.76 g/mol. Its IUPAC name is 2-fluoro-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride.

Molecular Properties

Compound Name2-fluoro-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
PubChem CID171162839
Molecular FormulaC14H19ClF4N2O
Molecular Weight342.76 g/mol
Exact Mass342.11
IUPAC Name2-fluoro-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
SMILESCl.Oc1ccc([C@H](CCC(F)(F)F)N2CCNCC2)cc1F
InChIInChI=1S/C14H18F4N2O.ClH/c15-11-9-10(1-2-13(11)21)12(3-4-14(16,17)18)20-7-5-19-6-8-20;/h1-2,9,12,19,21H,3-8H2;1H/t12-;/m0./s1
InChIKeyNZXSVJALWCZUGT-YDALLXLXSA-N
XLogP3.24
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.76
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171167189
2-fluoro-4-[(1S)-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171162748
2-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171303539
1-[(1S)-4,4,4-trifluoro-1-(4-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171302367
1-[(1R)-4,4,4-trifluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butyl]piperazine;hydrochloride
CID 171171077
2-fluoro-4-[(1R)-1-piperazin-1-ylhept-6-enyl]phenol;hydrochloride
CID 171168203
1-[(1S)-1-(3-bromo-4-fluorophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171163352
2-ethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171168746
2-nitro-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171303374
1-[(1S)-4,4,4-trifluoro-1-(4-fluoro-3-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171302731
1-[(1S)-1-(3,4-dibromophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303163
4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-fluorophenol;hydrochloride
CID 171174977

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride?
The IUPAC name of 2-fluoro-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride (CID 171162839) is 2-fluoro-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride.
What is the SMILES notation for 2-fluoro-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride?
The canonical SMILES for 2-fluoro-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride is Cl.Oc1ccc([C@H](CCC(F)(F)F)N2CCNCC2)cc1F.
What is the InChIKey of 2-fluoro-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride?
The InChIKey is NZXSVJALWCZUGT-YDALLXLXSA-N. The full InChI is InChI=1S/C14H18F4N2O.ClH/c15-11-9-10(1-2-13(11)21)12(3-4-14(16,17)18)20-7-5-19-6-8-20;/h1-2,9,12,19,21H,3-8H2;1H/t12-;/m0./s1.
What are the key properties of 2-fluoro-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride?
2-fluoro-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride has a molecular weight of 342.76 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride is sourced from PubChem (CID 171162839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).