1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3-difluoropropyl]piperazine

C13H15Cl2F3N2 — CID 171181398

IUPAC1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3-difluoropropyl]piperazine
SMILESFc1c(Cl)ccc(Cl)c1[C@H](CC(F)F)N1CCNCC1
InChIInChI=1S/C13H15Cl2F3N2/c14-8-1-2-9(15)13(18)12(8)10(7-11(16)17)20-5-3-19-4-6-20/h1-2,10-11,19H,3-7H2/t10-/m0/s1
InChIKeyWZXNNRLIRWRHMN-JTQLQIEISA-N
MW327.18 g/mol
LogP3.73
Rot. Bonds4

About 1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3-difluoropropyl]piperazine

1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3-difluoropropyl]piperazine (PubChem CID 171181398) has the molecular formula C13H15Cl2F3N2 and a molecular weight of 327.18 g/mol. Its IUPAC name is 1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3-difluoropropyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3-difluoropropyl]piperazine
PubChem CID171181398
Molecular FormulaC13H15Cl2F3N2
Molecular Weight327.18 g/mol
Exact Mass326.06
IUPAC Name1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3-difluoropropyl]piperazine
SMILESFc1c(Cl)ccc(Cl)c1[C@H](CC(F)F)N1CCNCC1
InChIInChI=1S/C13H15Cl2F3N2/c14-8-1-2-9(15)13(18)12(8)10(7-11(16)17)20-5-3-19-4-6-20/h1-2,10-11,19H,3-7H2/t10-/m0/s1
InChIKeyWZXNNRLIRWRHMN-JTQLQIEISA-N
XLogP3.73
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 53.73
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)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171296409
1-[(1S)-2-cyclopropyl-1-(3,6-dichloro-2-fluorophenyl)ethyl]piperazine;dihydrochloride
CID 171283788
1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)propyl]piperazine
CID 171167529
1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)propyl]piperazine;hydrochloride
CID 171167530
1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171296396
1-[(1R)-1-(2-chloro-5-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171176451
1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171296413
1-[(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171292553
1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-2-fluoroethyl]piperazine
CID 171182025
1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171171510
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine
CID 171176160
1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171180623

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3-difluoropropyl]piperazine?
The IUPAC name of 1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3-difluoropropyl]piperazine (CID 171181398) is 1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3-difluoropropyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3-difluoropropyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3-difluoropropyl]piperazine is Fc1c(Cl)ccc(Cl)c1[C@H](CC(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3-difluoropropyl]piperazine?
The InChIKey is WZXNNRLIRWRHMN-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15Cl2F3N2/c14-8-1-2-9(15)13(18)12(8)10(7-11(16)17)20-5-3-19-4-6-20/h1-2,10-11,19H,3-7H2/t10-/m0/s1.
What are the key properties of 1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3-difluoropropyl]piperazine?
1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3-difluoropropyl]piperazine has a molecular weight of 327.18 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3-difluoropropyl]piperazine is sourced from PubChem (CID 171181398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).