1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine

C12H14ClF3N2 — CID 171182007

IUPAC1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine
SMILESFC[C@H](c1c(F)ccc(F)c1Cl)N1CCNCC1
InChIInChI=1S/C12H14ClF3N2/c13-12-9(16)2-1-8(15)11(12)10(7-14)18-5-3-17-4-6-18/h1-2,10,17H,3-7H2/t10-/m1/s1
InChIKeyFNWHDJHSNSUVEG-SNVBAGLBSA-N
MW278.70 g/mol
LogP2.53
Rot. Bonds3

About 1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine

1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine (PubChem CID 171182007) has the molecular formula C12H14ClF3N2 and a molecular weight of 278.70 g/mol. Its IUPAC name is 1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine
PubChem CID171182007
Molecular FormulaC12H14ClF3N2
Molecular Weight278.70 g/mol
Exact Mass278.08
IUPAC Name1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine
SMILESFC[C@H](c1c(F)ccc(F)c1Cl)N1CCNCC1
InChIInChI=1S/C12H14ClF3N2/c13-12-9(16)2-1-8(15)11(12)10(7-14)18-5-3-17-4-6-18/h1-2,10,17H,3-7H2/t10-/m1/s1
InChIKeyFNWHDJHSNSUVEG-SNVBAGLBSA-N
XLogP2.53
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171292643
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171182629
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine
CID 171171568
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)propyl]piperazine
CID 171171548
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171166241
(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171173922
1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-2-fluoroethyl]piperazine
CID 171182025
(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306955
(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173923
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)pentyl]piperazine
CID 171166244
1-[(1R)-2-fluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride
CID 171277668
1-[(1S)-1-(2,6-difluorophenyl)-2-fluoroethyl]piperazine
CID 171181869

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine (CID 171182007) is 1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine is FC[C@H](c1c(F)ccc(F)c1Cl)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine?
The InChIKey is FNWHDJHSNSUVEG-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14ClF3N2/c13-12-9(16)2-1-8(15)11(12)10(7-14)18-5-3-17-4-6-18/h1-2,10,17H,3-7H2/t10-/m1/s1.
What are the key properties of 1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine?
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine has a molecular weight of 278.70 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine is sourced from PubChem (CID 171182007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).