(4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol

C16H19F7N2O — CID 171174858

IUPAC(4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
SMILESOCCC[C@@H](c1c(F)cc(C(F)(F)F)cc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C16H19F7N2O/c17-12-9-10(15(18,19)20)8-11(16(21,22)23)14(12)13(2-1-7-26)25-5-3-24-4-6-25/h8-9,13,24,26H,1-7H2/t13-/m0/s1
InChIKeyXTDSKSLPDLEDOH-ZDUSSCGKSA-N
MW388.33 g/mol
LogP3.58
Rot. Bonds5

About (4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol

(4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol (PubChem CID 171174858) has the molecular formula C16H19F7N2O and a molecular weight of 388.33 g/mol. Its IUPAC name is (4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol.

Molecular Properties

Compound Name(4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
PubChem CID171174858
Molecular FormulaC16H19F7N2O
Molecular Weight388.33 g/mol
Exact Mass388.14
IUPAC Name(4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
SMILESOCCC[C@@H](c1c(F)cc(C(F)(F)F)cc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C16H19F7N2O/c17-12-9-10(15(18,19)20)8-11(16(21,22)23)14(12)13(2-1-7-26)25-5-3-24-4-6-25/h8-9,13,24,26H,1-7H2/t13-/m0/s1
InChIKeyXTDSKSLPDLEDOH-ZDUSSCGKSA-N
XLogP3.58
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171311313
1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride
CID 171296676
(4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174782
1-[(1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propyl]piperazine
CID 171181492
1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride
CID 171296681
1-[(1R)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171178106
(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171173340
(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174113
(4R)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171173767
1-[(1S)-2-cyclopropyl-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171167831
(4R)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171173728
(4S)-4-[3-bromo-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174495

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol?
The IUPAC name of (4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol (CID 171174858) is (4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol.
What is the SMILES notation for (4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol?
The canonical SMILES for (4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol is OCCC[C@@H](c1c(F)cc(C(F)(F)F)cc1C(F)(F)F)N1CCNCC1.
What is the InChIKey of (4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol?
The InChIKey is XTDSKSLPDLEDOH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19F7N2O/c17-12-9-10(15(18,19)20)8-11(16(21,22)23)14(12)13(2-1-7-26)25-5-3-24-4-6-25/h8-9,13,24,26H,1-7H2/t13-/m0/s1.
What are the key properties of (4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol?
(4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol has a molecular weight of 388.33 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol is sourced from PubChem (CID 171174858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).