1-[(1R)-1-(4-chloro-2-fluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride

C12H16Cl3F3N2 — CID 171276068

IUPAC1-[(1R)-1-(4-chloro-2-fluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1cc(Cl)ccc1[C@H](C(F)F)N1CCNCC1
InChIInChI=1S/C12H14ClF3N2.2ClH/c13-8-1-2-9(10(14)7-8)11(12(15)16)18-5-3-17-4-6-18;;/h1-2,7,11-12,17H,3-6H2;2*1H/t11-;;/m1../s1
InChIKeyMQIAOTPQIMKEPA-NVJADKKVSA-N
MW351.63 g/mol
LogP3.53
Rot. Bonds3

About 1-[(1R)-1-(4-chloro-2-fluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride

1-[(1R)-1-(4-chloro-2-fluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride (PubChem CID 171276068) has the molecular formula C12H16Cl3F3N2 and a molecular weight of 351.63 g/mol. Its IUPAC name is 1-[(1R)-1-(4-chloro-2-fluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(4-chloro-2-fluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
PubChem CID171276068
Molecular FormulaC12H16Cl3F3N2
Molecular Weight351.63 g/mol
Exact Mass350.03
IUPAC Name1-[(1R)-1-(4-chloro-2-fluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1cc(Cl)ccc1[C@H](C(F)F)N1CCNCC1
InChIInChI=1S/C12H14ClF3N2.2ClH/c13-8-1-2-9(10(14)7-8)11(12(15)16)18-5-3-17-4-6-18;;/h1-2,7,11-12,17H,3-6H2;2*1H/t11-;;/m1../s1
InChIKeyMQIAOTPQIMKEPA-NVJADKKVSA-N
XLogP3.53
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.63
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-2,2-difluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171291681
1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]piperazine
CID 131320342
1-[(1S)-2,2-difluoro-1-(2-fluoro-5-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171289543
1-[(S)-(4-chloro-2-fluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
CID 171179117
1-[(R)-(4-chloro-2-fluorophenyl)-cyclobutylmethyl]piperazine;dihydrochloride
CID 171288701
1-[(R)-(4-chloro-2-fluorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171288703
1-[(1R)-1-(4-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171179102
(2R)-2-(4-chloro-2-fluorophenyl)-2-piperazin-1-ylethanol
CID 171174264
1-[(1R)-1-(5-bromo-2-fluorophenyl)-2,2-difluoroethyl]piperazine
CID 171274394
1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171292460
1-[(1R)-1-(3-chloro-2-fluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171279994
1-[(1R)-2,2-difluoro-1-(2-fluoro-5-methoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171280176

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-chloro-2-fluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(4-chloro-2-fluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride (CID 171276068) is 1-[(1R)-1-(4-chloro-2-fluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(4-chloro-2-fluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(4-chloro-2-fluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride is Cl.Cl.Fc1cc(Cl)ccc1[C@H](C(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(4-chloro-2-fluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride?
The InChIKey is MQIAOTPQIMKEPA-NVJADKKVSA-N. The full InChI is InChI=1S/C12H14ClF3N2.2ClH/c13-8-1-2-9(10(14)7-8)11(12(15)16)18-5-3-17-4-6-18;;/h1-2,7,11-12,17H,3-6H2;2*1H/t11-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(4-chloro-2-fluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride?
1-[(1R)-1-(4-chloro-2-fluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride has a molecular weight of 351.63 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-chloro-2-fluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171276068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).