(3R)-2,2-difluoro-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride

C14H18ClF5N2O — CID 171178427

IUPAC(3R)-2,2-difluoro-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
SMILESCl.OCC(F)(F)[C@@H](c1ccc(C(F)(F)F)cc1)N1CCNCC1
InChIInChI=1S/C14H17F5N2O.ClH/c15-13(16,9-22)12(21-7-5-20-6-8-21)10-1-3-11(4-2-10)14(17,18)19;/h1-4,12,20,22H,5-9H2;1H/t12-;/m1./s1
InChIKeyPMPNELUTOJXTAU-UTONKHPSSA-N
MW360.75 g/mol
LogP2.70
Rot. Bonds4

About (3R)-2,2-difluoro-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride

(3R)-2,2-difluoro-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride (PubChem CID 171178427) has the molecular formula C14H18ClF5N2O and a molecular weight of 360.75 g/mol. Its IUPAC name is (3R)-2,2-difluoro-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3R)-2,2-difluoro-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
PubChem CID171178427
Molecular FormulaC14H18ClF5N2O
Molecular Weight360.75 g/mol
Exact Mass360.10
IUPAC Name(3R)-2,2-difluoro-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
SMILESCl.OCC(F)(F)[C@@H](c1ccc(C(F)(F)F)cc1)N1CCNCC1
InChIInChI=1S/C14H17F5N2O.ClH/c15-13(16,9-22)12(21-7-5-20-6-8-21)10-1-3-11(4-2-10)14(17,18)19;/h1-4,12,20,22H,5-9H2;1H/t12-;/m1./s1
InChIKeyPMPNELUTOJXTAU-UTONKHPSSA-N
XLogP2.70
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.75
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2,2-difluoro-3-phenyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178859
(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171174948
(3R)-2,2-difluoro-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171181034
(3S)-3-[4-(difluoromethoxy)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176371
(3S)-3-(4-ethylsulfanylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178104
(3R)-2,2-difluoro-3-piperazin-1-yl-3-(4-trimethylsilyloxyphenyl)propan-1-ol;hydrochloride
CID 171179973
(3R)-3-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180577
4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-fluorophenol;hydrochloride
CID 171174977
(3S)-2,2-difluoro-3-(4-phenoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171176910
(3S)-3-(4-bromo-3-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171175497
(3R)-2,2-difluoro-3-[3-methoxy-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180237
(3S)-2,2-difluoro-3-piperazin-1-yl-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride
CID 171176311

Frequently Asked Questions

What is the IUPAC name of (3R)-2,2-difluoro-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride?
The IUPAC name of (3R)-2,2-difluoro-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride (CID 171178427) is (3R)-2,2-difluoro-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride.
What is the SMILES notation for (3R)-2,2-difluoro-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride?
The canonical SMILES for (3R)-2,2-difluoro-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride is Cl.OCC(F)(F)[C@@H](c1ccc(C(F)(F)F)cc1)N1CCNCC1.
What is the InChIKey of (3R)-2,2-difluoro-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride?
The InChIKey is PMPNELUTOJXTAU-UTONKHPSSA-N. The full InChI is InChI=1S/C14H17F5N2O.ClH/c15-13(16,9-22)12(21-7-5-20-6-8-21)10-1-3-11(4-2-10)14(17,18)19;/h1-4,12,20,22H,5-9H2;1H/t12-;/m1./s1.
What are the key properties of (3R)-2,2-difluoro-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride?
(3R)-2,2-difluoro-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride has a molecular weight of 360.75 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2,2-difluoro-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride is sourced from PubChem (CID 171178427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).