6-fluoro-3-methylidene-5-N-pentan-3-ylazepine-2,5-diamine

C12H18FN3 — CID 90050869

IUPAC6-fluoro-3-methylidene-5-N-pentan-3-ylazepine-2,5-diamine
SMILESC=C1C=C(NC(CC)CC)C(F)=CN=C1N
InChIInChI=1S/C12H18FN3/c1-4-9(5-2)16-11-6-8(3)12(14)15-7-10(11)13/h6-7,9,16H,3-5H2,1-2H3,(H2,14,15)
InChIKeyJZAVLCHRXMCLCX-UHFFFAOYSA-N
MW223.29 g/mol
LogP2.39
Rot. Bonds4

About 6-fluoro-3-methylidene-5-N-pentan-3-ylazepine-2,5-diamine

6-fluoro-3-methylidene-5-N-pentan-3-ylazepine-2,5-diamine (PubChem CID 90050869) has the molecular formula C12H18FN3 and a molecular weight of 223.29 g/mol. Its IUPAC name is 6-fluoro-3-methylidene-5-N-pentan-3-ylazepine-2,5-diamine.

Molecular Properties

Compound Name6-fluoro-3-methylidene-5-N-pentan-3-ylazepine-2,5-diamine
PubChem CID90050869
Molecular FormulaC12H18FN3
Molecular Weight223.29 g/mol
Exact Mass223.15
IUPAC Name6-fluoro-3-methylidene-5-N-pentan-3-ylazepine-2,5-diamine
SMILESC=C1C=C(NC(CC)CC)C(F)=CN=C1N
InChIInChI=1S/C12H18FN3/c1-4-9(5-2)16-11-6-8(3)12(14)15-7-10(11)13/h6-7,9,16H,3-5H2,1-2H3,(H2,14,15)
InChIKeyJZAVLCHRXMCLCX-UHFFFAOYSA-N
XLogP2.39
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-methylidene-5-N-pentan-3-ylazepine-2,5-diamine?
The IUPAC name of 6-fluoro-3-methylidene-5-N-pentan-3-ylazepine-2,5-diamine (CID 90050869) is 6-fluoro-3-methylidene-5-N-pentan-3-ylazepine-2,5-diamine.
What is the SMILES notation for 6-fluoro-3-methylidene-5-N-pentan-3-ylazepine-2,5-diamine?
The canonical SMILES for 6-fluoro-3-methylidene-5-N-pentan-3-ylazepine-2,5-diamine is C=C1C=C(NC(CC)CC)C(F)=CN=C1N.
What is the InChIKey of 6-fluoro-3-methylidene-5-N-pentan-3-ylazepine-2,5-diamine?
The InChIKey is JZAVLCHRXMCLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3/c1-4-9(5-2)16-11-6-8(3)12(14)15-7-10(11)13/h6-7,9,16H,3-5H2,1-2H3,(H2,14,15).
What are the key properties of 6-fluoro-3-methylidene-5-N-pentan-3-ylazepine-2,5-diamine?
6-fluoro-3-methylidene-5-N-pentan-3-ylazepine-2,5-diamine has a molecular weight of 223.29 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-methylidene-5-N-pentan-3-ylazepine-2,5-diamine is sourced from PubChem (CID 90050869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).