2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride

C12H18Cl3FN2O — CID 171288327

IUPAC2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1ccc([C@@H](CF)N2CCNCC2)cc1Cl
InChIInChI=1S/C12H16ClFN2O.2ClH/c13-10-7-9(1-2-12(10)17)11(8-14)16-5-3-15-4-6-16;;/h1-2,7,11,15,17H,3-6,8H2;2*1H/t11-;;/m1../s1
InChIKeyRWVBIWGIQKCREI-NVJADKKVSA-N
MW331.65 g/mol
LogP2.81
Rot. Bonds3

About 2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride

2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride (PubChem CID 171288327) has the molecular formula C12H18Cl3FN2O and a molecular weight of 331.65 g/mol. Its IUPAC name is 2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
PubChem CID171288327
Molecular FormulaC12H18Cl3FN2O
Molecular Weight331.65 g/mol
Exact Mass330.05
IUPAC Name2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1ccc([C@@H](CF)N2CCNCC2)cc1Cl
InChIInChI=1S/C12H16ClFN2O.2ClH/c13-10-7-9(1-2-12(10)17)11(8-14)16-5-3-15-4-6-16;;/h1-2,7,11,15,17H,3-6,8H2;2*1H/t11-;;/m1../s1
InChIKeyRWVBIWGIQKCREI-NVJADKKVSA-N
XLogP2.81
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.65
LogP ≤ 52.81
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)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol
CID 171178984
1-[(1R)-1-(3-chloro-4-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171274950
1-[(1R)-1-(3-chloro-4-methylphenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171182495
(3S)-3-(3-chloro-4-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305945
2-chloro-4-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171275716
2-chloro-4-[2-(diethylamino)-1-piperazin-1-ylethyl]phenol
CID 83979656
1-[(1R)-1-(3-bromo-4-chlorophenyl)-2-fluoroethyl]piperazine
CID 171182448
1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-fluoroethyl]piperazine;hydrochloride
CID 171181992
6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]naphthalen-2-ol;dihydrochloride
CID 171275145
4-chloro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171272111
1-[(1R)-1-(4-chlorophenyl)-2-fluoroethyl]piperazine
CID 131476591

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The IUPAC name of 2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride (CID 171288327) is 2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride.
What is the SMILES notation for 2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The canonical SMILES for 2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride is Cl.Cl.Oc1ccc([C@@H](CF)N2CCNCC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The InChIKey is RWVBIWGIQKCREI-NVJADKKVSA-N. The full InChI is InChI=1S/C12H16ClFN2O.2ClH/c13-10-7-9(1-2-12(10)17)11(8-14)16-5-3-15-4-6-16;;/h1-2,7,11,15,17H,3-6,8H2;2*1H/t11-;;/m1../s1.
What are the key properties of 2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride has a molecular weight of 331.65 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride is sourced from PubChem (CID 171288327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).