(4R)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride

C15H21ClF4N2O — CID 171173767

IUPAC(4R)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride
SMILESCl.OCCC[C@H](c1ccc(C(F)(F)F)cc1F)N1CCNCC1
InChIInChI=1S/C15H20F4N2O.ClH/c16-13-10-11(15(17,18)19)3-4-12(13)14(2-1-9-22)21-7-5-20-6-8-21;/h3-4,10,14,20,22H,1-2,5-9H2;1H/t14-;/m1./s1
InChIKeyDMJQQCVQUUKMBM-PFEQFJNWSA-N
MW356.79 g/mol
LogP2.99
Rot. Bonds5

About (4R)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride

(4R)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride (PubChem CID 171173767) has the molecular formula C15H21ClF4N2O and a molecular weight of 356.79 g/mol. Its IUPAC name is (4R)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride.

Molecular Properties

Compound Name(4R)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride
PubChem CID171173767
Molecular FormulaC15H21ClF4N2O
Molecular Weight356.79 g/mol
Exact Mass356.13
IUPAC Name(4R)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride
SMILESCl.OCCC[C@H](c1ccc(C(F)(F)F)cc1F)N1CCNCC1
InChIInChI=1S/C15H20F4N2O.ClH/c16-13-10-11(15(17,18)19)3-4-12(13)14(2-1-9-22)21-7-5-20-6-8-21;/h3-4,10,14,20,22H,1-2,5-9H2;1H/t14-;/m1./s1
InChIKeyDMJQQCVQUUKMBM-PFEQFJNWSA-N
XLogP2.99
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.79
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171307950
1-[(1S)-3-fluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171165308
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride
CID 171311008
(4S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174645
(4S)-4-(4-chloro-2-fluorophenyl)-4-piperazin-1-ylbutan-1-ol
CID 171174262
3-fluoro-4-[(1S)-4-hydroxy-1-piperazin-1-ylbutyl]phenol
CID 171174160
(4S)-4-(2-fluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171174171
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171170650
(4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174858
1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride
CID 171309239
1-[(1S)-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
CID 171166361
(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171173340

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride?
The IUPAC name of (4R)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride (CID 171173767) is (4R)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride.
What is the SMILES notation for (4R)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride?
The canonical SMILES for (4R)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride is Cl.OCCC[C@H](c1ccc(C(F)(F)F)cc1F)N1CCNCC1.
What is the InChIKey of (4R)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride?
The InChIKey is DMJQQCVQUUKMBM-PFEQFJNWSA-N. The full InChI is InChI=1S/C15H20F4N2O.ClH/c16-13-10-11(15(17,18)19)3-4-12(13)14(2-1-9-22)21-7-5-20-6-8-21;/h3-4,10,14,20,22H,1-2,5-9H2;1H/t14-;/m1./s1.
What are the key properties of (4R)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride?
(4R)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride has a molecular weight of 356.79 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride is sourced from PubChem (CID 171173767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).