3,5-dichloro-2-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride

C13H17Cl3F2N2O — CID 171177550

IUPAC3,5-dichloro-2-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
SMILESCl.Oc1cc(Cl)cc(Cl)c1[C@@H](CC(F)F)N1CCNCC1
InChIInChI=1S/C13H16Cl2F2N2O.ClH/c14-8-5-9(15)13(11(20)6-8)10(7-12(16)17)19-3-1-18-2-4-19;/h5-6,10,12,18,20H,1-4,7H2;1H/t10-;/m1./s1
InChIKeyRBFBCIINSYFOHX-HNCPQSOCSA-N
MW361.65 g/mol
LogP3.72
Rot. Bonds4

About 3,5-dichloro-2-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride

3,5-dichloro-2-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride (PubChem CID 171177550) has the molecular formula C13H17Cl3F2N2O and a molecular weight of 361.65 g/mol. Its IUPAC name is 3,5-dichloro-2-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride.

Molecular Properties

Compound Name3,5-dichloro-2-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
PubChem CID171177550
Molecular FormulaC13H17Cl3F2N2O
Molecular Weight361.65 g/mol
Exact Mass360.04
IUPAC Name3,5-dichloro-2-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
SMILESCl.Oc1cc(Cl)cc(Cl)c1[C@@H](CC(F)F)N1CCNCC1
InChIInChI=1S/C13H16Cl2F2N2O.ClH/c14-8-5-9(15)13(11(20)6-8)10(7-12(16)17)19-3-1-18-2-4-19;/h5-6,10,12,18,20H,1-4,7H2;1H/t10-;/m1./s1
InChIKeyRBFBCIINSYFOHX-HNCPQSOCSA-N
XLogP3.72
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.65
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(2,4-dichloro-6-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171307173
1-[(1S)-1-(3,5-dichlorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171179011
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-[(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3-difluoropropyl]piperazine
CID 171181398
1-[(1R)-1-(2-chloro-5-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171176451
3,5-dichloro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171283799
3,5-dichloro-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol
CID 171296427
5-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]benzene-1,3-diol;hydrochloride
CID 171175199
1-[(1R)-1-(5-chloro-2-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171175594
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 3,5-dichloro-2-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?
The IUPAC name of 3,5-dichloro-2-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride (CID 171177550) is 3,5-dichloro-2-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride.
What is the SMILES notation for 3,5-dichloro-2-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?
The canonical SMILES for 3,5-dichloro-2-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride is Cl.Oc1cc(Cl)cc(Cl)c1[C@@H](CC(F)F)N1CCNCC1.
What is the InChIKey of 3,5-dichloro-2-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?
The InChIKey is RBFBCIINSYFOHX-HNCPQSOCSA-N. The full InChI is InChI=1S/C13H16Cl2F2N2O.ClH/c14-8-5-9(15)13(11(20)6-8)10(7-12(16)17)19-3-1-18-2-4-19;/h5-6,10,12,18,20H,1-4,7H2;1H/t10-;/m1./s1.
What are the key properties of 3,5-dichloro-2-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?
3,5-dichloro-2-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride has a molecular weight of 361.65 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride is sourced from PubChem (CID 171177550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).