2-[4-[(2-chloro-7-fluorocyclohepta-1,3,6-trien-1-yl)methyl]piperazin-1-yl]ethanamine

C14H21ClFN3 — CID 143425429

IUPAC2-[4-[(2-chloro-7-fluorocyclohepta-1,3,6-trien-1-yl)methyl]piperazin-1-yl]ethanamine
SMILESNCCN1CCN(CC2=C(Cl)C=CCC=C2F)CC1
InChIInChI=1S/C14H21ClFN3/c15-13-3-1-2-4-14(16)12(13)11-19-9-7-18(6-5-17)8-10-19/h1,3-4H,2,5-11,17H2
InChIKeyHENXDSVDIKJSFN-UHFFFAOYSA-N
MW285.79 g/mol
LogP1.87
Rot. Bonds4

About 2-[4-[(2-chloro-7-fluorocyclohepta-1,3,6-trien-1-yl)methyl]piperazin-1-yl]ethanamine

2-[4-[(2-chloro-7-fluorocyclohepta-1,3,6-trien-1-yl)methyl]piperazin-1-yl]ethanamine (PubChem CID 143425429) has the molecular formula C14H21ClFN3 and a molecular weight of 285.79 g/mol. Its IUPAC name is 2-[4-[(2-chloro-7-fluorocyclohepta-1,3,6-trien-1-yl)methyl]piperazin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[(2-chloro-7-fluorocyclohepta-1,3,6-trien-1-yl)methyl]piperazin-1-yl]ethanamine
PubChem CID143425429
Molecular FormulaC14H21ClFN3
Molecular Weight285.79 g/mol
Exact Mass285.14
IUPAC Name2-[4-[(2-chloro-7-fluorocyclohepta-1,3,6-trien-1-yl)methyl]piperazin-1-yl]ethanamine
SMILESNCCN1CCN(CC2=C(Cl)C=CCC=C2F)CC1
InChIInChI=1S/C14H21ClFN3/c15-13-3-1-2-4-14(16)12(13)11-19-9-7-18(6-5-17)8-10-19/h1,3-4H,2,5-11,17H2
InChIKeyHENXDSVDIKJSFN-UHFFFAOYSA-N
XLogP1.87
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.79
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(2-chloro-7-fluorocyclohepta-1,3,6-trien-1-yl)methyl]piperazin-1-yl]ethanamine 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

(2S,5R)-1-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-2,5-dimethylpiperazine
CID 142871687
1-[(6-Chloro-2-fluorocyclohexa-1,5-dien-1-yl)methyl]piperazine
CID 143004822
1-[(6-Fluorocyclohexa-1,5-dien-1-yl)methyl]piperazine
CID 145187044
(2R)-1-[(2E,3E)-2-ethylidene-4-fluorohexa-3,5-dienyl]-2,5-dimethylpiperazine
CID 142239786
1-[[2-(Trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methyl]piperazine
CID 144657308
1-[(E)-2-[(Z)-3-chloroprop-1-enyl]pent-2-enyl]piperazine
CID 88614208
1-[(2Z,3Z)-3,4-dichloro-2-ethylidenehexa-3,5-dienyl]piperazine
CID 89243092
1-[(Z)-2-propan-2-ylidenepent-3-enyl]piperazine
CID 129253893
ethane;1-[(Z,2E)-2-ethylidenepent-3-enyl]piperazine
CID 141975401
1-[(Z,2E)-2-ethylidenepent-3-enyl]piperazine
CID 141975402
(2E,4E)-5-[(4-methylpiperazin-1-yl)methyl]hepta-2,4-dien-1-amine
CID 142836216
1-(Cyclohepta-1,4,6-trien-1-ylmethyl)piperazine
CID 142861830

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-7-fluorocyclohepta-1,3,6-trien-1-yl)methyl]piperazin-1-yl]ethanamine?
The IUPAC name of 2-[4-[(2-chloro-7-fluorocyclohepta-1,3,6-trien-1-yl)methyl]piperazin-1-yl]ethanamine (CID 143425429) is 2-[4-[(2-chloro-7-fluorocyclohepta-1,3,6-trien-1-yl)methyl]piperazin-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[(2-chloro-7-fluorocyclohepta-1,3,6-trien-1-yl)methyl]piperazin-1-yl]ethanamine?
The canonical SMILES for 2-[4-[(2-chloro-7-fluorocyclohepta-1,3,6-trien-1-yl)methyl]piperazin-1-yl]ethanamine is NCCN1CCN(CC2=C(Cl)C=CCC=C2F)CC1.
What is the InChIKey of 2-[4-[(2-chloro-7-fluorocyclohepta-1,3,6-trien-1-yl)methyl]piperazin-1-yl]ethanamine?
The InChIKey is HENXDSVDIKJSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN3/c15-13-3-1-2-4-14(16)12(13)11-19-9-7-18(6-5-17)8-10-19/h1,3-4H,2,5-11,17H2.
What are the key properties of 2-[4-[(2-chloro-7-fluorocyclohepta-1,3,6-trien-1-yl)methyl]piperazin-1-yl]ethanamine?
2-[4-[(2-chloro-7-fluorocyclohepta-1,3,6-trien-1-yl)methyl]piperazin-1-yl]ethanamine has a molecular weight of 285.79 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-7-fluorocyclohepta-1,3,6-trien-1-yl)methyl]piperazin-1-yl]ethanamine is sourced from PubChem (CID 143425429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).