(1S)-3-fluoro-4-piperazin-1-ylcyclohexa-2,4-dien-1-amine

C10H16FN3 — CID 89473983

IUPAC(1S)-3-fluoro-4-piperazin-1-ylcyclohexa-2,4-dien-1-amine
SMILESN[C@@H]1C=C(F)C(N2CCNCC2)=CC1
InChIInChI=1S/C10H16FN3/c11-9-7-8(12)1-2-10(9)14-5-3-13-4-6-14/h2,7-8,13H,1,3-6,12H2/t8-/m0/s1
InChIKeySHAPMNCBGRZIKU-QMMMGPOBSA-N
MW197.26 g/mol
LogP0.36
Rot. Bonds1

About (1S)-3-fluoro-4-piperazin-1-ylcyclohexa-2,4-dien-1-amine

(1S)-3-fluoro-4-piperazin-1-ylcyclohexa-2,4-dien-1-amine (PubChem CID 89473983) has the molecular formula C10H16FN3 and a molecular weight of 197.26 g/mol. Its IUPAC name is (1S)-3-fluoro-4-piperazin-1-ylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name(1S)-3-fluoro-4-piperazin-1-ylcyclohexa-2,4-dien-1-amine
PubChem CID89473983
Molecular FormulaC10H16FN3
Molecular Weight197.26 g/mol
Exact Mass197.13
IUPAC Name(1S)-3-fluoro-4-piperazin-1-ylcyclohexa-2,4-dien-1-amine
SMILESN[C@@H]1C=C(F)C(N2CCNCC2)=CC1
InChIInChI=1S/C10H16FN3/c11-9-7-8(12)1-2-10(9)14-5-3-13-4-6-14/h2,7-8,13H,1,3-6,12H2/t8-/m0/s1
InChIKeySHAPMNCBGRZIKU-QMMMGPOBSA-N
XLogP0.36
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-Fluorocyclohexa-2,4-dien-1-yl)piperazine
CID 67558052
1-(1-Fluorocyclohexa-2,4-dien-1-yl)piperazine
CID 70542288
1-(6-Fluorocyclohexa-1,5-dien-1-yl)-4-propan-2-ylpiperazine
CID 71154189
1-(4-Fluorocyclohexa-1,5-dien-1-yl)piperazine
CID 89140548
(1S)-3-fluoro-4-(3-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine
CID 89473881
3-Fluoro-4-(3-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine
CID 89473979
1-(3,5-Difluorocyclohexa-1,3-dien-1-yl)piperazine
CID 91293090
6-(4-Ethylpiperazin-1-yl)-6-fluorocyclohexa-2,4-dien-1-amine
CID 118296270
1-(2-Fluorohexa-1,3-dien-3-yl)-3-methylpiperazine
CID 123503621
1-(6-Fluorocyclohepta-1,6-dien-1-yl)piperazine
CID 123623423
4-[4-[2-(Dimethylamino)ethyl]piperazin-1-yl]-5-fluorocyclohexa-2,4-dien-1-amine
CID 123637709
1-(4-Fluorocyclohexa-1,5-dien-1-yl)-4-propan-2-ylpiperazine
CID 129260203

Frequently Asked Questions

What is the IUPAC name of (1S)-3-fluoro-4-piperazin-1-ylcyclohexa-2,4-dien-1-amine?
The IUPAC name of (1S)-3-fluoro-4-piperazin-1-ylcyclohexa-2,4-dien-1-amine (CID 89473983) is (1S)-3-fluoro-4-piperazin-1-ylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for (1S)-3-fluoro-4-piperazin-1-ylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for (1S)-3-fluoro-4-piperazin-1-ylcyclohexa-2,4-dien-1-amine is N[C@@H]1C=C(F)C(N2CCNCC2)=CC1.
What is the InChIKey of (1S)-3-fluoro-4-piperazin-1-ylcyclohexa-2,4-dien-1-amine?
The InChIKey is SHAPMNCBGRZIKU-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16FN3/c11-9-7-8(12)1-2-10(9)14-5-3-13-4-6-14/h2,7-8,13H,1,3-6,12H2/t8-/m0/s1.
What are the key properties of (1S)-3-fluoro-4-piperazin-1-ylcyclohexa-2,4-dien-1-amine?
(1S)-3-fluoro-4-piperazin-1-ylcyclohexa-2,4-dien-1-amine has a molecular weight of 197.26 g/mol, XLogP of 0.36, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-fluoro-4-piperazin-1-ylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 89473983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).