6-fluoro-5-N-(3-methylbutan-2-yl)-3-methylideneazepine-2,5-diamine

C12H18FN3 — CID 90126419

IUPAC6-fluoro-5-N-(3-methylbutan-2-yl)-3-methylideneazepine-2,5-diamine
SMILESC=C1C=C(NC(C)C(C)C)C(F)=CN=C1N
InChIInChI=1S/C12H18FN3/c1-7(2)9(4)16-11-5-8(3)12(14)15-6-10(11)13/h5-7,9,16H,3H2,1-2,4H3,(H2,14,15)
InChIKeyYEJXGFAUUPAIOI-UHFFFAOYSA-N
MW223.29 g/mol
LogP2.24
Rot. Bonds3

About 6-fluoro-5-N-(3-methylbutan-2-yl)-3-methylideneazepine-2,5-diamine

6-fluoro-5-N-(3-methylbutan-2-yl)-3-methylideneazepine-2,5-diamine (PubChem CID 90126419) has the molecular formula C12H18FN3 and a molecular weight of 223.29 g/mol. Its IUPAC name is 6-fluoro-5-N-(3-methylbutan-2-yl)-3-methylideneazepine-2,5-diamine.

Molecular Properties

Compound Name6-fluoro-5-N-(3-methylbutan-2-yl)-3-methylideneazepine-2,5-diamine
PubChem CID90126419
Molecular FormulaC12H18FN3
Molecular Weight223.29 g/mol
Exact Mass223.15
IUPAC Name6-fluoro-5-N-(3-methylbutan-2-yl)-3-methylideneazepine-2,5-diamine
SMILESC=C1C=C(NC(C)C(C)C)C(F)=CN=C1N
InChIInChI=1S/C12H18FN3/c1-7(2)9(4)16-11-5-8(3)12(14)15-6-10(11)13/h5-7,9,16H,3H2,1-2,4H3,(H2,14,15)
InChIKeyYEJXGFAUUPAIOI-UHFFFAOYSA-N
XLogP2.24
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-N-(3-methylbutan-2-yl)-3-methylideneazepine-2,5-diamine?
The IUPAC name of 6-fluoro-5-N-(3-methylbutan-2-yl)-3-methylideneazepine-2,5-diamine (CID 90126419) is 6-fluoro-5-N-(3-methylbutan-2-yl)-3-methylideneazepine-2,5-diamine.
What is the SMILES notation for 6-fluoro-5-N-(3-methylbutan-2-yl)-3-methylideneazepine-2,5-diamine?
The canonical SMILES for 6-fluoro-5-N-(3-methylbutan-2-yl)-3-methylideneazepine-2,5-diamine is C=C1C=C(NC(C)C(C)C)C(F)=CN=C1N.
What is the InChIKey of 6-fluoro-5-N-(3-methylbutan-2-yl)-3-methylideneazepine-2,5-diamine?
The InChIKey is YEJXGFAUUPAIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3/c1-7(2)9(4)16-11-5-8(3)12(14)15-6-10(11)13/h5-7,9,16H,3H2,1-2,4H3,(H2,14,15).
What are the key properties of 6-fluoro-5-N-(3-methylbutan-2-yl)-3-methylideneazepine-2,5-diamine?
6-fluoro-5-N-(3-methylbutan-2-yl)-3-methylideneazepine-2,5-diamine has a molecular weight of 223.29 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-N-(3-methylbutan-2-yl)-3-methylideneazepine-2,5-diamine is sourced from PubChem (CID 90126419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).