1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3,3-difluoropropyl]piperazine

C15H21ClF2N2O2 — CID 171178940

IUPAC1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3,3-difluoropropyl]piperazine
SMILESCOc1ccc([C@H](CC(F)F)N2CCNCC2)c(Cl)c1OC
InChIInChI=1S/C15H21ClF2N2O2/c1-21-12-4-3-10(14(16)15(12)22-2)11(9-13(17)18)20-7-5-19-6-8-20/h3-4,11,13,19H,5-9H2,1-2H3/t11-/m0/s1
InChIKeyXXOCPNPWVBRUQU-NSHDSACASA-N
MW334.79 g/mol
LogP2.96
Rot. Bonds6

About 1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3,3-difluoropropyl]piperazine

1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3,3-difluoropropyl]piperazine (PubChem CID 171178940) has the molecular formula C15H21ClF2N2O2 and a molecular weight of 334.79 g/mol. Its IUPAC name is 1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3,3-difluoropropyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3,3-difluoropropyl]piperazine
PubChem CID171178940
Molecular FormulaC15H21ClF2N2O2
Molecular Weight334.79 g/mol
Exact Mass334.13
IUPAC Name1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3,3-difluoropropyl]piperazine
SMILESCOc1ccc([C@H](CC(F)F)N2CCNCC2)c(Cl)c1OC
InChIInChI=1S/C15H21ClF2N2O2/c1-21-12-4-3-10(14(16)15(12)22-2)11(9-13(17)18)20-7-5-19-6-8-20/h3-4,11,13,19H,5-9H2,1-2H3/t11-/m0/s1
InChIKeyXXOCPNPWVBRUQU-NSHDSACASA-N
XLogP2.96
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.79
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3,3-difluoropropyl]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-3,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171163637
1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)pentyl]piperazine
CID 171308877
1-[(1S)-3-methyl-1-(2,3,4-trimethoxyphenyl)butyl]piperazine
CID 171273831
4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol
CID 171178711
1-[(1S)-2-cyclopropyl-1-(2,3,4-trimethoxyphenyl)ethyl]piperazine
CID 171273829
1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171288007
1-[(1S)-3,3-difluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]propyl]piperazine
CID 171181578
1-[(R)-(2-chloro-3,4-dimethoxyphenyl)-cyclopentylmethyl]piperazine
CID 171288017
1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine
CID 171178365
1-[(1R)-3,3-difluoro-1-(4-methoxy-2-methylphenyl)propyl]piperazine
CID 171177753
1-[(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171177858
2,3-dibromo-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol
CID 171177971

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3,3-difluoropropyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3,3-difluoropropyl]piperazine (CID 171178940) is 1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3,3-difluoropropyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3,3-difluoropropyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3,3-difluoropropyl]piperazine is COc1ccc([C@H](CC(F)F)N2CCNCC2)c(Cl)c1OC.
What is the InChIKey of 1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3,3-difluoropropyl]piperazine?
The InChIKey is XXOCPNPWVBRUQU-NSHDSACASA-N. The full InChI is InChI=1S/C15H21ClF2N2O2/c1-21-12-4-3-10(14(16)15(12)22-2)11(9-13(17)18)20-7-5-19-6-8-20/h3-4,11,13,19H,5-9H2,1-2H3/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3,3-difluoropropyl]piperazine?
1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3,3-difluoropropyl]piperazine has a molecular weight of 334.79 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3,3-difluoropropyl]piperazine is sourced from PubChem (CID 171178940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).