(3S)-1-[(5-fluorocyclohepta-1,3,5-trien-1-yl)methyl]-3-methylpiperazine

C13H19FN2 — CID 143422381

IUPAC(3S)-1-[(5-fluorocyclohepta-1,3,5-trien-1-yl)methyl]-3-methylpiperazine
SMILESC[C@H]1CN(CC2=CC=CC(F)=CC2)CCN1
InChIInChI=1S/C13H19FN2/c1-11-9-16(8-7-15-11)10-12-3-2-4-13(14)6-5-12/h2-4,6,11,15H,5,7-10H2,1H3/t11-/m0/s1
InChIKeyWAVQIBZSOZCIHN-NSHDSACASA-N
MW222.31 g/mol
LogP2.02
Rot. Bonds2

About (3S)-1-[(5-fluorocyclohepta-1,3,5-trien-1-yl)methyl]-3-methylpiperazine

(3S)-1-[(5-fluorocyclohepta-1,3,5-trien-1-yl)methyl]-3-methylpiperazine (PubChem CID 143422381) has the molecular formula C13H19FN2 and a molecular weight of 222.31 g/mol. Its IUPAC name is (3S)-1-[(5-fluorocyclohepta-1,3,5-trien-1-yl)methyl]-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-[(5-fluorocyclohepta-1,3,5-trien-1-yl)methyl]-3-methylpiperazine
PubChem CID143422381
Molecular FormulaC13H19FN2
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC Name(3S)-1-[(5-fluorocyclohepta-1,3,5-trien-1-yl)methyl]-3-methylpiperazine
SMILESC[C@H]1CN(CC2=CC=CC(F)=CC2)CCN1
InChIInChI=1S/C13H19FN2/c1-11-9-16(8-7-15-11)10-12-3-2-4-13(14)6-5-12/h2-4,6,11,15H,5,7-10H2,1H3/t11-/m0/s1
InChIKeyWAVQIBZSOZCIHN-NSHDSACASA-N
XLogP2.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(6-Fluorocyclohexa-2,4-dien-1-yl)piperazine
CID 67558052
1-[1-Methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazine
CID 70148604
N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-methylpiperidin-4-amine
CID 70325320
1-(1-Fluorocyclohexa-2,4-dien-1-yl)piperazine
CID 70542288
(3E)-4-[4-[(3E)-3-ethyl-5-fluoro-6-methylhepta-1,3,5-trien-2-yl]piperazin-1-yl]-N-(2-methylpropyl)penta-1,3-dien-2-amine
CID 88576759
1-[(2Z)-2-ethenyl-5-methyl-3-(trifluoromethyl)hexa-2,4-dienyl]-3-methylpiperazine
CID 88878018
6-(4-Ethylpiperazin-1-yl)-6-fluorocyclohexa-2,4-dien-1-amine
CID 118296270
1-(2-Fluoronona-3,6-dien-5-yl)piperazine
CID 123142512
N-[2-(4-fluoropiperidin-1-yl)ethyl]-2,4,7-trimethylocta-4,6-dien-3-amine
CID 123373633
1-[[3,7-Dimethyl-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]piperazine
CID 123832271
3-ethyl-6-fluoro-N-(2-piperidin-1-ylethyl)hepta-3,5-dien-2-amine
CID 124007959
N-[4-(1-aminoethyl)-6-(fluoromethyl)cyclohexa-2,4-dien-1-yl]-N',N'-diethylethane-1,2-diamine
CID 129289920

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(5-fluorocyclohepta-1,3,5-trien-1-yl)methyl]-3-methylpiperazine?
The IUPAC name of (3S)-1-[(5-fluorocyclohepta-1,3,5-trien-1-yl)methyl]-3-methylpiperazine (CID 143422381) is (3S)-1-[(5-fluorocyclohepta-1,3,5-trien-1-yl)methyl]-3-methylpiperazine.
What is the SMILES notation for (3S)-1-[(5-fluorocyclohepta-1,3,5-trien-1-yl)methyl]-3-methylpiperazine?
The canonical SMILES for (3S)-1-[(5-fluorocyclohepta-1,3,5-trien-1-yl)methyl]-3-methylpiperazine is C[C@H]1CN(CC2=CC=CC(F)=CC2)CCN1.
What is the InChIKey of (3S)-1-[(5-fluorocyclohepta-1,3,5-trien-1-yl)methyl]-3-methylpiperazine?
The InChIKey is WAVQIBZSOZCIHN-NSHDSACASA-N. The full InChI is InChI=1S/C13H19FN2/c1-11-9-16(8-7-15-11)10-12-3-2-4-13(14)6-5-12/h2-4,6,11,15H,5,7-10H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-1-[(5-fluorocyclohepta-1,3,5-trien-1-yl)methyl]-3-methylpiperazine?
(3S)-1-[(5-fluorocyclohepta-1,3,5-trien-1-yl)methyl]-3-methylpiperazine has a molecular weight of 222.31 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(5-fluorocyclohepta-1,3,5-trien-1-yl)methyl]-3-methylpiperazine is sourced from PubChem (CID 143422381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).