(1S)-3-fluoro-4-(3-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine

C11H18FN3 — CID 89473881

IUPAC(1S)-3-fluoro-4-(3-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine
SMILESCC1CN(C2=CC[C@H](N)C=C2F)CCN1
InChIInChI=1S/C11H18FN3/c1-8-7-15(5-4-14-8)11-3-2-9(13)6-10(11)12/h3,6,8-9,14H,2,4-5,7,13H2,1H3/t8?,9-/m0/s1
InChIKeyCPFLOIIPZQPPGL-GKAPJAKFSA-N
MW211.28 g/mol
LogP0.75
Rot. Bonds1

About (1S)-3-fluoro-4-(3-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine

(1S)-3-fluoro-4-(3-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine (PubChem CID 89473881) has the molecular formula C11H18FN3 and a molecular weight of 211.28 g/mol. Its IUPAC name is (1S)-3-fluoro-4-(3-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name(1S)-3-fluoro-4-(3-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine
PubChem CID89473881
Molecular FormulaC11H18FN3
Molecular Weight211.28 g/mol
Exact Mass211.15
IUPAC Name(1S)-3-fluoro-4-(3-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine
SMILESCC1CN(C2=CC[C@H](N)C=C2F)CCN1
InChIInChI=1S/C11H18FN3/c1-8-7-15(5-4-14-8)11-3-2-9(13)6-10(11)12/h3,6,8-9,14H,2,4-5,7,13H2,1H3/t8?,9-/m0/s1
InChIKeyCPFLOIIPZQPPGL-GKAPJAKFSA-N
XLogP0.75
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-fluoro-4-(3-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine?
The IUPAC name of (1S)-3-fluoro-4-(3-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine (CID 89473881) is (1S)-3-fluoro-4-(3-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for (1S)-3-fluoro-4-(3-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine?
The canonical SMILES for (1S)-3-fluoro-4-(3-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine is CC1CN(C2=CC[C@H](N)C=C2F)CCN1.
What is the InChIKey of (1S)-3-fluoro-4-(3-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine?
The InChIKey is CPFLOIIPZQPPGL-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H18FN3/c1-8-7-15(5-4-14-8)11-3-2-9(13)6-10(11)12/h3,6,8-9,14H,2,4-5,7,13H2,1H3/t8?,9-/m0/s1.
What are the key properties of (1S)-3-fluoro-4-(3-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine?
(1S)-3-fluoro-4-(3-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine has a molecular weight of 211.28 g/mol, XLogP of 0.75, 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-(3-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 89473881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).