5-fluoro-3-N-methyl-3-N-(1-methylpiperidin-4-yl)benzene-1,3-diamine

C13H20FN3 — CID 58997309

IUPAC5-fluoro-3-N-methyl-3-N-(1-methylpiperidin-4-yl)benzene-1,3-diamine
SMILESCN1CCC(N(C)c2cc(N)cc(F)c2)CC1
InChIInChI=1S/C13H20FN3/c1-16-5-3-12(4-6-16)17(2)13-8-10(14)7-11(15)9-13/h7-9,12H,3-6,15H2,1-2H3
InChIKeyLKCBSGZAAGMCAN-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.94
Rot. Bonds2

About 5-fluoro-3-N-methyl-3-N-(1-methylpiperidin-4-yl)benzene-1,3-diamine

5-fluoro-3-N-methyl-3-N-(1-methylpiperidin-4-yl)benzene-1,3-diamine (PubChem CID 58997309) has the molecular formula C13H20FN3 and a molecular weight of 237.32 g/mol. Its IUPAC name is 5-fluoro-3-N-methyl-3-N-(1-methylpiperidin-4-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-fluoro-3-N-methyl-3-N-(1-methylpiperidin-4-yl)benzene-1,3-diamine
PubChem CID58997309
Molecular FormulaC13H20FN3
Molecular Weight237.32 g/mol
Exact Mass237.16
IUPAC Name5-fluoro-3-N-methyl-3-N-(1-methylpiperidin-4-yl)benzene-1,3-diamine
SMILESCN1CCC(N(C)c2cc(N)cc(F)c2)CC1
InChIInChI=1S/C13H20FN3/c1-16-5-3-12(4-6-16)17(2)13-8-10(14)7-11(15)9-13/h7-9,12H,3-6,15H2,1-2H3
InChIKeyLKCBSGZAAGMCAN-UHFFFAOYSA-N
XLogP1.94
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-N-methyl-3-N-(1-methylpiperidin-4-yl)benzene-1,3-diamine?
The IUPAC name of 5-fluoro-3-N-methyl-3-N-(1-methylpiperidin-4-yl)benzene-1,3-diamine (CID 58997309) is 5-fluoro-3-N-methyl-3-N-(1-methylpiperidin-4-yl)benzene-1,3-diamine.
What is the SMILES notation for 5-fluoro-3-N-methyl-3-N-(1-methylpiperidin-4-yl)benzene-1,3-diamine?
The canonical SMILES for 5-fluoro-3-N-methyl-3-N-(1-methylpiperidin-4-yl)benzene-1,3-diamine is CN1CCC(N(C)c2cc(N)cc(F)c2)CC1.
What is the InChIKey of 5-fluoro-3-N-methyl-3-N-(1-methylpiperidin-4-yl)benzene-1,3-diamine?
The InChIKey is LKCBSGZAAGMCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3/c1-16-5-3-12(4-6-16)17(2)13-8-10(14)7-11(15)9-13/h7-9,12H,3-6,15H2,1-2H3.
What are the key properties of 5-fluoro-3-N-methyl-3-N-(1-methylpiperidin-4-yl)benzene-1,3-diamine?
5-fluoro-3-N-methyl-3-N-(1-methylpiperidin-4-yl)benzene-1,3-diamine has a molecular weight of 237.32 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-N-methyl-3-N-(1-methylpiperidin-4-yl)benzene-1,3-diamine is sourced from PubChem (CID 58997309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).