1-[(1R)-1-(2-chloro-3,6-difluorophenyl)prop-2-enyl]piperazine

C13H15ClF2N2 — CID 171171552

IUPAC1-[(1R)-1-(2-chloro-3,6-difluorophenyl)prop-2-enyl]piperazine
SMILESC=C[C@H](c1c(F)ccc(F)c1Cl)N1CCNCC1
InChIInChI=1S/C13H15ClF2N2/c1-2-11(18-7-5-17-6-8-18)12-9(15)3-4-10(16)13(12)14/h2-4,11,17H,1,5-8H2/t11-/m1/s1
InChIKeyNHLPCZNMUORWRO-LLVKDONJSA-N
MW272.73 g/mol
LogP2.75
Rot. Bonds3

About 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)prop-2-enyl]piperazine

1-[(1R)-1-(2-chloro-3,6-difluorophenyl)prop-2-enyl]piperazine (PubChem CID 171171552) has the molecular formula C13H15ClF2N2 and a molecular weight of 272.73 g/mol. Its IUPAC name is 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)prop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(2-chloro-3,6-difluorophenyl)prop-2-enyl]piperazine
PubChem CID171171552
Molecular FormulaC13H15ClF2N2
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name1-[(1R)-1-(2-chloro-3,6-difluorophenyl)prop-2-enyl]piperazine
SMILESC=C[C@H](c1c(F)ccc(F)c1Cl)N1CCNCC1
InChIInChI=1S/C13H15ClF2N2/c1-2-11(18-7-5-17-6-8-18)12-9(15)3-4-10(16)13(12)14/h2-4,11,17H,1,5-8H2/t11-/m1/s1
InChIKeyNHLPCZNMUORWRO-LLVKDONJSA-N
XLogP2.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-(2,3-dichloro-6-fluorophenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171296365
1-[(1R)-1-(4-chloro-2,6-difluorophenyl)prop-2-enyl]piperazine
CID 171172260
1-[(1R)-1-(2,3,6-trifluorophenyl)prop-2-enyl]piperazine;hydrochloride
CID 171169964
1-[(1S)-1-(2,6-difluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride
CID 171166634
2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171297800
1-[(1S)-1-(3-chloro-4-fluorophenyl)prop-2-enyl]piperazine
CID 171163445
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)propyl]piperazine
CID 171171548
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)ethyl]piperazine;dihydrochloride
CID 171292637
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine
CID 171182007
1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enyl]piperazine
CID 171165437
1-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride
CID 171166092
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171182629

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)prop-2-enyl]piperazine?
The IUPAC name of 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)prop-2-enyl]piperazine (CID 171171552) is 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)prop-2-enyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)prop-2-enyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)prop-2-enyl]piperazine is C=C[C@H](c1c(F)ccc(F)c1Cl)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)prop-2-enyl]piperazine?
The InChIKey is NHLPCZNMUORWRO-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15ClF2N2/c1-2-11(18-7-5-17-6-8-18)12-9(15)3-4-10(16)13(12)14/h2-4,11,17H,1,5-8H2/t11-/m1/s1.
What are the key properties of 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)prop-2-enyl]piperazine?
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)prop-2-enyl]piperazine has a molecular weight of 272.73 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)prop-2-enyl]piperazine is sourced from PubChem (CID 171171552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).