ethane;1-[2-[(6S)-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]propyl]piperazine

C16H29FN2 — CID 164861829

IUPACethane;1-[2-[(6S)-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]propyl]piperazine
SMILESCC.CC(CN1CCNCC1)C1=CC=C(F)C[C@@H]1C
InChIInChI=1S/C14H23FN2.C2H6/c1-11-9-13(15)3-4-14(11)12(2)10-17-7-5-16-6-8-17;1-2/h3-4,11-12,16H,5-10H2,1-2H3;1-2H3/t11-,12?;/m0./s1
InChIKeyBEJHLFXFLWTWJF-YLIVSKOQSA-N
MW268.42 g/mol
LogP3.37
Rot. Bonds3

About ethane;1-[2-[(6S)-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]propyl]piperazine

ethane;1-[2-[(6S)-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]propyl]piperazine (PubChem CID 164861829) has the molecular formula C16H29FN2 and a molecular weight of 268.42 g/mol. Its IUPAC name is ethane;1-[2-[(6S)-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]propyl]piperazine.

Molecular Properties

Compound Nameethane;1-[2-[(6S)-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]propyl]piperazine
PubChem CID164861829
Molecular FormulaC16H29FN2
Molecular Weight268.42 g/mol
Exact Mass268.23
IUPAC Nameethane;1-[2-[(6S)-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]propyl]piperazine
SMILESCC.CC(CN1CCNCC1)C1=CC=C(F)C[C@@H]1C
InChIInChI=1S/C14H23FN2.C2H6/c1-11-9-13(15)3-4-14(11)12(2)10-17-7-5-16-6-8-17;1-2/h3-4,11-12,16H,5-10H2,1-2H3;1-2H3/t11-,12?;/m0./s1
InChIKeyBEJHLFXFLWTWJF-YLIVSKOQSA-N
XLogP3.37
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze ethane;1-[2-[(6S)-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]propyl]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-[2-(4-propan-2-ylphenyl)propyl]piperazine
CID 82295556
1-[2-(4-fluorophenyl)propyl]-1,4-diazepane;hydrochloride
CID 120834349
1-[2-(2,5-difluorophenyl)propyl]piperazine
CID 82292755
1-[2-(2-methylphenyl)propyl]piperazine
CID 82509211
2-(1-piperazin-1-ylpropan-2-yl)phenol
CID 83837907
1-[2-(5-fluoro-2-methylphenyl)propyl]piperazine
CID 82510778
1-[2-(4-fluoro-3-methylphenyl)propyl]piperazine
CID 82291713
1-(2,2-difluoroethyl)piperazine
CID 19622797
1-(2-naphthalen-1-ylpropyl)piperazine
CID 116964774
1-[2-(2-fluorophenyl)-3-methylbutyl]piperazine
CID 82131506
1-[2-(4-ethylphenyl)propyl]piperazine
CID 82289918
methane;1-(2-methylpropyl)piperazine
CID 167537973

Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-[(6S)-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]propyl]piperazine?
The IUPAC name of ethane;1-[2-[(6S)-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]propyl]piperazine (CID 164861829) is ethane;1-[2-[(6S)-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]propyl]piperazine.
What is the SMILES notation for ethane;1-[2-[(6S)-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]propyl]piperazine?
The canonical SMILES for ethane;1-[2-[(6S)-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]propyl]piperazine is CC.CC(CN1CCNCC1)C1=CC=C(F)C[C@@H]1C.
What is the InChIKey of ethane;1-[2-[(6S)-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]propyl]piperazine?
The InChIKey is BEJHLFXFLWTWJF-YLIVSKOQSA-N. The full InChI is InChI=1S/C14H23FN2.C2H6/c1-11-9-13(15)3-4-14(11)12(2)10-17-7-5-16-6-8-17;1-2/h3-4,11-12,16H,5-10H2,1-2H3;1-2H3/t11-,12?;/m0./s1.
What are the key properties of ethane;1-[2-[(6S)-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]propyl]piperazine?
ethane;1-[2-[(6S)-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]propyl]piperazine has a molecular weight of 268.42 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[2-[(6S)-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]propyl]piperazine is sourced from PubChem (CID 164861829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).