2-chloro-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride

C13H18Cl2F2N2O — CID 171178985

IUPAC2-chloro-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
SMILESCl.Oc1ccc([C@H](CC(F)F)N2CCNCC2)cc1Cl
InChIInChI=1S/C13H17ClF2N2O.ClH/c14-10-7-9(1-2-12(10)19)11(8-13(15)16)18-5-3-17-4-6-18;/h1-2,7,11,13,17,19H,3-6,8H2;1H/t11-;/m0./s1
InChIKeyPNTCTEJWDGJUAB-MERQFXBCSA-N
MW327.20 g/mol
LogP3.07
Rot. Bonds4

About 2-chloro-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride

2-chloro-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride (PubChem CID 171178985) has the molecular formula C13H18Cl2F2N2O and a molecular weight of 327.20 g/mol. Its IUPAC name is 2-chloro-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride.

Molecular Properties

Compound Name2-chloro-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
PubChem CID171178985
Molecular FormulaC13H18Cl2F2N2O
Molecular Weight327.20 g/mol
Exact Mass326.08
IUPAC Name2-chloro-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
SMILESCl.Oc1ccc([C@H](CC(F)F)N2CCNCC2)cc1Cl
InChIInChI=1S/C13H17ClF2N2O.ClH/c14-10-7-9(1-2-12(10)19)11(8-13(15)16)18-5-3-17-4-6-18;/h1-2,7,11,13,17,19H,3-6,8H2;1H/t11-;/m0./s1
InChIKeyPNTCTEJWDGJUAB-MERQFXBCSA-N
XLogP3.07
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol
CID 171178984
2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171288327
(3S)-3-(3-chloro-4-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305945
2-chloro-4-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171275716
1-[(1S)-1-(3,5-dichlorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171179011
5-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]benzene-1,3-diol;hydrochloride
CID 171175199
3,5-dichloro-2-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171177550
2-chloro-4-[2-(diethylamino)-1-piperazin-1-ylethyl]phenol
CID 83979656
1-[(1R)-3,3-difluoro-1-naphthalen-2-ylpropyl]piperazine;hydrochloride
CID 171175433
1-[(1R)-1-(2-chloro-5-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171176451
2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol
CID 171178775
4-bromo-2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171178336

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?
The IUPAC name of 2-chloro-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride (CID 171178985) is 2-chloro-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride.
What is the SMILES notation for 2-chloro-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?
The canonical SMILES for 2-chloro-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride is Cl.Oc1ccc([C@H](CC(F)F)N2CCNCC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?
The InChIKey is PNTCTEJWDGJUAB-MERQFXBCSA-N. The full InChI is InChI=1S/C13H17ClF2N2O.ClH/c14-10-7-9(1-2-12(10)19)11(8-13(15)16)18-5-3-17-4-6-18;/h1-2,7,11,13,17,19H,3-6,8H2;1H/t11-;/m0./s1.
What are the key properties of 2-chloro-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?
2-chloro-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride has a molecular weight of 327.20 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride is sourced from PubChem (CID 171178985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).