1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride

C12H15Cl3F4N2 — CID 171292460

IUPAC1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1ccc(Cl)c(F)c1[C@@H](C(F)F)N1CCNCC1
InChIInChI=1S/C12H13ClF4N2.2ClH/c13-7-1-2-8(14)9(10(7)15)11(12(16)17)19-5-3-18-4-6-19;;/h1-2,11-12,18H,3-6H2;2*1H/t11-;;/m0../s1
InChIKeyKNZSZQYJQYIOHB-IDMXKUIJSA-N
MW369.62 g/mol
LogP3.67
Rot. Bonds3

About 1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride

1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride (PubChem CID 171292460) has the molecular formula C12H15Cl3F4N2 and a molecular weight of 369.62 g/mol. Its IUPAC name is 1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
PubChem CID171292460
Molecular FormulaC12H15Cl3F4N2
Molecular Weight369.62 g/mol
Exact Mass368.02
IUPAC Name1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1ccc(Cl)c(F)c1[C@@H](C(F)F)N1CCNCC1
InChIInChI=1S/C12H13ClF4N2.2ClH/c13-7-1-2-8(14)9(10(7)15)11(12(16)17)19-5-3-18-4-6-19;;/h1-2,11-12,18H,3-6H2;2*1H/t11-;;/m0../s1
InChIKeyKNZSZQYJQYIOHB-IDMXKUIJSA-N
XLogP3.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.62
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-2,2-difluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride
CID 171277667
1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine
CID 171292589
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine
CID 171290317
1-[(1S)-2,2-difluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride
CID 171294601
1-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethyl]piperazine
CID 171165963
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-3,6-difluorophenol;dihydrochloride
CID 171297604
1-[(R)-(3-chloro-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
CID 171176993
1-[(S)-(3-chloro-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
CID 171180317
1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-2-fluoroethyl]piperazine
CID 171182025
1-[(1R)-2,2-difluoro-1-(2,3,5,6-tetrafluorophenyl)ethyl]piperazine;dihydrochloride
CID 171280635
1-[(1R)-1-(3-chloro-2-fluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171279994
1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-3-fluoropropyl]piperazine;hydrochloride
CID 171166094

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride (CID 171292460) is 1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride is Cl.Cl.Fc1ccc(Cl)c(F)c1[C@@H](C(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride?
The InChIKey is KNZSZQYJQYIOHB-IDMXKUIJSA-N. The full InChI is InChI=1S/C12H13ClF4N2.2ClH/c13-7-1-2-8(14)9(10(7)15)11(12(16)17)19-5-3-18-4-6-19;;/h1-2,11-12,18H,3-6H2;2*1H/t11-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride?
1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride has a molecular weight of 369.62 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171292460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).