(3R)-3-(2-chloro-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride

C13H17Cl2F3N2O — CID 171179488

IUPAC(3R)-3-(2-chloro-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCl.OCC(F)(F)[C@@H](c1cc(F)ccc1Cl)N1CCNCC1
InChIInChI=1S/C13H16ClF3N2O.ClH/c14-11-2-1-9(15)7-10(11)12(13(16,17)8-20)19-5-3-18-4-6-19;/h1-2,7,12,18,20H,3-6,8H2;1H/t12-;/m1./s1
InChIKeyRWDJBCYWBOWHEZ-UTONKHPSSA-N
MW345.19 g/mol
LogP2.47
Rot. Bonds4

About (3R)-3-(2-chloro-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride

(3R)-3-(2-chloro-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171179488) has the molecular formula C13H17Cl2F3N2O and a molecular weight of 345.19 g/mol. Its IUPAC name is (3R)-3-(2-chloro-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3R)-3-(2-chloro-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
PubChem CID171179488
Molecular FormulaC13H17Cl2F3N2O
Molecular Weight345.19 g/mol
Exact Mass344.07
IUPAC Name(3R)-3-(2-chloro-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCl.OCC(F)(F)[C@@H](c1cc(F)ccc1Cl)N1CCNCC1
InChIInChI=1S/C13H16ClF3N2O.ClH/c14-11-2-1-9(15)7-10(11)12(13(16,17)8-20)19-5-3-18-4-6-19;/h1-2,7,12,18,20H,3-6,8H2;1H/t12-;/m1./s1
InChIKeyRWDJBCYWBOWHEZ-UTONKHPSSA-N
XLogP2.47
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(2,5-dichlorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179059
(3R)-3-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180577
(3R)-3-(2-chloro-5-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176463
(3S)-3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171175674
(3R)-2,2-difluoro-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179616
(3S)-3-(4-chloro-3-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171177100
(3R)-3-(5-chloro-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171178966
(3S)-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190084
(3S)-3-(3-chloro-2,6-difluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176983
(3R)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171180378
(3R)-3-(3-bromo-4-chlorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179097
(3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171177983

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-chloro-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The IUPAC name of (3R)-3-(2-chloro-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171179488) is (3R)-3-(2-chloro-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3R)-3-(2-chloro-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The canonical SMILES for (3R)-3-(2-chloro-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride is Cl.OCC(F)(F)[C@@H](c1cc(F)ccc1Cl)N1CCNCC1.
What is the InChIKey of (3R)-3-(2-chloro-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The InChIKey is RWDJBCYWBOWHEZ-UTONKHPSSA-N. The full InChI is InChI=1S/C13H16ClF3N2O.ClH/c14-11-2-1-9(15)7-10(11)12(13(16,17)8-20)19-5-3-18-4-6-19;/h1-2,7,12,18,20H,3-6,8H2;1H/t12-;/m1./s1.
What are the key properties of (3R)-3-(2-chloro-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride?
(3R)-3-(2-chloro-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride has a molecular weight of 345.19 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-chloro-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171179488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).