1-[(1S)-1-(2,4-difluorophenyl)but-3-enyl]piperazine

C14H18F2N2 — CID 171163003

IUPAC1-[(1S)-1-(2,4-difluorophenyl)but-3-enyl]piperazine
SMILESC=CC[C@@H](c1ccc(F)cc1F)N1CCNCC1
InChIInChI=1S/C14H18F2N2/c1-2-3-14(18-8-6-17-7-9-18)12-5-4-11(15)10-13(12)16/h2,4-5,10,14,17H,1,3,6-9H2/t14-/m0/s1
InChIKeyYVUOIMWJEQKXPN-AWEZNQCLSA-N
MW252.31 g/mol
LogP2.49
Rot. Bonds4

About 1-[(1S)-1-(2,4-difluorophenyl)but-3-enyl]piperazine

1-[(1S)-1-(2,4-difluorophenyl)but-3-enyl]piperazine (PubChem CID 171163003) has the molecular formula C14H18F2N2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-[(1S)-1-(2,4-difluorophenyl)but-3-enyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2,4-difluorophenyl)but-3-enyl]piperazine
PubChem CID171163003
Molecular FormulaC14H18F2N2
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name1-[(1S)-1-(2,4-difluorophenyl)but-3-enyl]piperazine
SMILESC=CC[C@@H](c1ccc(F)cc1F)N1CCNCC1
InChIInChI=1S/C14H18F2N2/c1-2-3-14(18-8-6-17-7-9-18)12-5-4-11(15)10-13(12)16/h2,4-5,10,14,17H,1,3,6-9H2/t14-/m0/s1
InChIKeyYVUOIMWJEQKXPN-AWEZNQCLSA-N
XLogP2.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-(2-chloro-4-fluorophenyl)but-3-enyl]piperazine
CID 171169563
1-[(1S)-1-(2-chloro-4-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171277022
3-fluoro-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;hydrochloride
CID 171168332
3-fluoro-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171285915
1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]piperazine
CID 171166015
1-[(1R)-1-(4-fluoro-2-nitrophenyl)but-3-enyl]piperazine
CID 171290810
1-[(1S)-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;hydrochloride
CID 171164612
1-[(1R)-1-(2-fluoro-5-iodophenyl)but-3-enyl]piperazine
CID 171173178
2,3-difluoro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300046
1-[(1R)-1-(2-fluoro-5-iodophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171296691
1-[(1S)-1-(5-bromo-2-fluorophenyl)but-3-enyl]piperazine;hydrochloride
CID 171163292
1-[(1S)-1-(2,4-difluorophenyl)prop-2-enyl]piperazine
CID 171162999

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,4-difluorophenyl)but-3-enyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2,4-difluorophenyl)but-3-enyl]piperazine (CID 171163003) is 1-[(1S)-1-(2,4-difluorophenyl)but-3-enyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2,4-difluorophenyl)but-3-enyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2,4-difluorophenyl)but-3-enyl]piperazine is C=CC[C@@H](c1ccc(F)cc1F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2,4-difluorophenyl)but-3-enyl]piperazine?
The InChIKey is YVUOIMWJEQKXPN-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18F2N2/c1-2-3-14(18-8-6-17-7-9-18)12-5-4-11(15)10-13(12)16/h2,4-5,10,14,17H,1,3,6-9H2/t14-/m0/s1.
What are the key properties of 1-[(1S)-1-(2,4-difluorophenyl)but-3-enyl]piperazine?
1-[(1S)-1-(2,4-difluorophenyl)but-3-enyl]piperazine has a molecular weight of 252.31 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,4-difluorophenyl)but-3-enyl]piperazine is sourced from PubChem (CID 171163003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).