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

C13H17ClF2N2O — CID 171178984

IUPAC2-chloro-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol
SMILESOc1ccc([C@H](CC(F)F)N2CCNCC2)cc1Cl
InChIInChI=1S/C13H17ClF2N2O/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/t11-/m0/s1
InChIKeyBBNSELAVHKOOOD-NSHDSACASA-N
MW290.74 g/mol
LogP2.65
Rot. Bonds4

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

2-chloro-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol (PubChem CID 171178984) has the molecular formula C13H17ClF2N2O and a molecular weight of 290.74 g/mol. Its IUPAC name is 2-chloro-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol
PubChem CID171178984
Molecular FormulaC13H17ClF2N2O
Molecular Weight290.74 g/mol
Exact Mass290.10
IUPAC Name2-chloro-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol
SMILESOc1ccc([C@H](CC(F)F)N2CCNCC2)cc1Cl
InChIInChI=1S/C13H17ClF2N2O/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/t11-/m0/s1
InChIKeyBBNSELAVHKOOOD-NSHDSACASA-N
XLogP2.65
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.74
LogP ≤ 52.65
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;hydrochloride
CID 171178985
2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171288327
2-chloro-4-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171275716
(3S)-3-(3-chloro-4-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305945
2-chloro-4-[2-(diethylamino)-1-piperazin-1-ylethyl]phenol
CID 83979656
2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol
CID 171178775
3,5-dichloro-2-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171177550
5-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]benzene-1,3-diol;hydrochloride
CID 171175199
1-[(1S)-1-(3,5-dichlorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171179011
1-[(1R)-3,3-difluoro-1-naphthalen-2-ylpropyl]piperazine;hydrochloride
CID 171175433
2-chloro-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171175626
1-[(1R)-1-(2-chloro-5-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171176451

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol?
The IUPAC name of 2-chloro-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol (CID 171178984) is 2-chloro-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol.
What is the SMILES notation for 2-chloro-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol?
The canonical SMILES for 2-chloro-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol is 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?
The InChIKey is BBNSELAVHKOOOD-NSHDSACASA-N. The full InChI is InChI=1S/C13H17ClF2N2O/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/t11-/m0/s1.
What are the key properties of 2-chloro-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol?
2-chloro-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol has a molecular weight of 290.74 g/mol, XLogP of 2.65, 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 is sourced from PubChem (CID 171178984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).