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

C13H17ClF2N2O2 — CID 171175626

IUPAC2-chloro-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol
SMILESOCC(F)(F)[C@H](c1ccc(O)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C13H17ClF2N2O2/c14-10-7-9(1-2-11(10)20)12(13(15,16)8-19)18-5-3-17-4-6-18/h1-2,7,12,17,19-20H,3-6,8H2/t12-/m0/s1
InChIKeyOJSBYABPGRQRJW-LBPRGKRZSA-N
MW306.74 g/mol
LogP1.62
Rot. Bonds4

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

2-chloro-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol (PubChem CID 171175626) has the molecular formula C13H17ClF2N2O2 and a molecular weight of 306.74 g/mol. Its IUPAC name is 2-chloro-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol
PubChem CID171175626
Molecular FormulaC13H17ClF2N2O2
Molecular Weight306.74 g/mol
Exact Mass306.09
IUPAC Name2-chloro-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol
SMILESOCC(F)(F)[C@H](c1ccc(O)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C13H17ClF2N2O2/c14-10-7-9(1-2-11(10)20)12(13(15,16)8-19)18-5-3-17-4-6-18/h1-2,7,12,17,19-20H,3-6,8H2/t12-/m0/s1
InChIKeyOJSBYABPGRQRJW-LBPRGKRZSA-N
XLogP1.62
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.74
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(4-chloro-3-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171177100
4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-fluorophenol;hydrochloride
CID 171174977
(3R)-3-(3-bromo-4-chlorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179097
4-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-ethoxyphenol;hydrochloride
CID 171178730
(3S)-3-(4-bromo-3-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171175497
2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171288327
(3R)-2,2-difluoro-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 171178427
(3S)-2,2-difluoro-3-phenyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178859
2,6-dibromo-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171175218
(3R)-3-(2-chloro-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179488
(3R)-3-(2,5-dichlorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179059
(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171174948

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol?
The IUPAC name of 2-chloro-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol (CID 171175626) is 2-chloro-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol.
What is the SMILES notation for 2-chloro-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol?
The canonical SMILES for 2-chloro-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol is OCC(F)(F)[C@H](c1ccc(O)c(Cl)c1)N1CCNCC1.
What is the InChIKey of 2-chloro-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol?
The InChIKey is OJSBYABPGRQRJW-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17ClF2N2O2/c14-10-7-9(1-2-11(10)20)12(13(15,16)8-19)18-5-3-17-4-6-18/h1-2,7,12,17,19-20H,3-6,8H2/t12-/m0/s1.
What are the key properties of 2-chloro-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol?
2-chloro-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol has a molecular weight of 306.74 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol is sourced from PubChem (CID 171175626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).