5-N-(3,3-dimethylbutan-2-yl)-3-ethyl-6-fluoro-5-N-methyl-3H-azepine-2,5-diamine

C15H26FN3 — CID 123227701

IUPAC5-N-(3,3-dimethylbutan-2-yl)-3-ethyl-6-fluoro-5-N-methyl-3H-azepine-2,5-diamine
SMILESCCC1C=C(N(C)C(C)C(C)(C)C)C(F)=CN=C1N
InChIInChI=1S/C15H26FN3/c1-7-11-8-13(12(16)9-18-14(11)17)19(6)10(2)15(3,4)5/h8-11H,7H2,1-6H3,(H2,17,18)
InChIKeyYPAZBKVYMDUZBQ-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.44
Rot. Bonds3

About 5-N-(3,3-dimethylbutan-2-yl)-3-ethyl-6-fluoro-5-N-methyl-3H-azepine-2,5-diamine

5-N-(3,3-dimethylbutan-2-yl)-3-ethyl-6-fluoro-5-N-methyl-3H-azepine-2,5-diamine (PubChem CID 123227701) has the molecular formula C15H26FN3 and a molecular weight of 267.39 g/mol. Its IUPAC name is 5-N-(3,3-dimethylbutan-2-yl)-3-ethyl-6-fluoro-5-N-methyl-3H-azepine-2,5-diamine.

Molecular Properties

Compound Name5-N-(3,3-dimethylbutan-2-yl)-3-ethyl-6-fluoro-5-N-methyl-3H-azepine-2,5-diamine
PubChem CID123227701
Molecular FormulaC15H26FN3
Molecular Weight267.39 g/mol
Exact Mass267.21
IUPAC Name5-N-(3,3-dimethylbutan-2-yl)-3-ethyl-6-fluoro-5-N-methyl-3H-azepine-2,5-diamine
SMILESCCC1C=C(N(C)C(C)C(C)(C)C)C(F)=CN=C1N
InChIInChI=1S/C15H26FN3/c1-7-11-8-13(12(16)9-18-14(11)17)19(6)10(2)15(3,4)5/h8-11H,7H2,1-6H3,(H2,17,18)
InChIKeyYPAZBKVYMDUZBQ-UHFFFAOYSA-N
XLogP3.44
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-N-(3,3-dimethylbutan-2-yl)-3-ethyl-6-fluoro-5-N-methyl-3H-azepine-2,5-diamine?
The IUPAC name of 5-N-(3,3-dimethylbutan-2-yl)-3-ethyl-6-fluoro-5-N-methyl-3H-azepine-2,5-diamine (CID 123227701) is 5-N-(3,3-dimethylbutan-2-yl)-3-ethyl-6-fluoro-5-N-methyl-3H-azepine-2,5-diamine.
What is the SMILES notation for 5-N-(3,3-dimethylbutan-2-yl)-3-ethyl-6-fluoro-5-N-methyl-3H-azepine-2,5-diamine?
The canonical SMILES for 5-N-(3,3-dimethylbutan-2-yl)-3-ethyl-6-fluoro-5-N-methyl-3H-azepine-2,5-diamine is CCC1C=C(N(C)C(C)C(C)(C)C)C(F)=CN=C1N.
What is the InChIKey of 5-N-(3,3-dimethylbutan-2-yl)-3-ethyl-6-fluoro-5-N-methyl-3H-azepine-2,5-diamine?
The InChIKey is YPAZBKVYMDUZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26FN3/c1-7-11-8-13(12(16)9-18-14(11)17)19(6)10(2)15(3,4)5/h8-11H,7H2,1-6H3,(H2,17,18).
What are the key properties of 5-N-(3,3-dimethylbutan-2-yl)-3-ethyl-6-fluoro-5-N-methyl-3H-azepine-2,5-diamine?
5-N-(3,3-dimethylbutan-2-yl)-3-ethyl-6-fluoro-5-N-methyl-3H-azepine-2,5-diamine has a molecular weight of 267.39 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3,3-dimethylbutan-2-yl)-3-ethyl-6-fluoro-5-N-methyl-3H-azepine-2,5-diamine is sourced from PubChem (CID 123227701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).