3-fluoro-4-[3-(4-methylpiperazin-1-yl)propyl]cyclohexa-1,5-diene-1,4-diamine

C14H25FN4 — CID 68644223

IUPAC3-fluoro-4-[3-(4-methylpiperazin-1-yl)propyl]cyclohexa-1,5-diene-1,4-diamine
SMILESCN1CCN(CCCC2(N)C=CC(N)=CC2F)CC1
InChIInChI=1S/C14H25FN4/c1-18-7-9-19(10-8-18)6-2-4-14(17)5-3-12(16)11-13(14)15/h3,5,11,13H,2,4,6-10,16-17H2,1H3
InChIKeyIPKOREHMFBFOQO-UHFFFAOYSA-N
MW268.38 g/mol
LogP0.46
Rot. Bonds4

About 3-fluoro-4-[3-(4-methylpiperazin-1-yl)propyl]cyclohexa-1,5-diene-1,4-diamine

3-fluoro-4-[3-(4-methylpiperazin-1-yl)propyl]cyclohexa-1,5-diene-1,4-diamine (PubChem CID 68644223) has the molecular formula C14H25FN4 and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-fluoro-4-[3-(4-methylpiperazin-1-yl)propyl]cyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

Compound Name3-fluoro-4-[3-(4-methylpiperazin-1-yl)propyl]cyclohexa-1,5-diene-1,4-diamine
PubChem CID68644223
Molecular FormulaC14H25FN4
Molecular Weight268.38 g/mol
Exact Mass268.21
IUPAC Name3-fluoro-4-[3-(4-methylpiperazin-1-yl)propyl]cyclohexa-1,5-diene-1,4-diamine
SMILESCN1CCN(CCCC2(N)C=CC(N)=CC2F)CC1
InChIInChI=1S/C14H25FN4/c1-18-7-9-19(10-8-18)6-2-4-14(17)5-3-12(16)11-13(14)15/h3,5,11,13H,2,4,6-10,16-17H2,1H3
InChIKeyIPKOREHMFBFOQO-UHFFFAOYSA-N
XLogP0.46
TPSA58.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-(4-methylpiperazin-1-yl)propyl]cyclohexa-1,5-diene-1,4-diamine?
The IUPAC name of 3-fluoro-4-[3-(4-methylpiperazin-1-yl)propyl]cyclohexa-1,5-diene-1,4-diamine (CID 68644223) is 3-fluoro-4-[3-(4-methylpiperazin-1-yl)propyl]cyclohexa-1,5-diene-1,4-diamine.
What is the SMILES notation for 3-fluoro-4-[3-(4-methylpiperazin-1-yl)propyl]cyclohexa-1,5-diene-1,4-diamine?
The canonical SMILES for 3-fluoro-4-[3-(4-methylpiperazin-1-yl)propyl]cyclohexa-1,5-diene-1,4-diamine is CN1CCN(CCCC2(N)C=CC(N)=CC2F)CC1.
What is the InChIKey of 3-fluoro-4-[3-(4-methylpiperazin-1-yl)propyl]cyclohexa-1,5-diene-1,4-diamine?
The InChIKey is IPKOREHMFBFOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25FN4/c1-18-7-9-19(10-8-18)6-2-4-14(17)5-3-12(16)11-13(14)15/h3,5,11,13H,2,4,6-10,16-17H2,1H3.
What are the key properties of 3-fluoro-4-[3-(4-methylpiperazin-1-yl)propyl]cyclohexa-1,5-diene-1,4-diamine?
3-fluoro-4-[3-(4-methylpiperazin-1-yl)propyl]cyclohexa-1,5-diene-1,4-diamine has a molecular weight of 268.38 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-(4-methylpiperazin-1-yl)propyl]cyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 68644223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).