3-ethyl-6-fluoro-5-N-[(2S)-3-methylbutan-2-yl]-3H-azepine-2,5-diamine

C13H22FN3 — CID 121461584

IUPAC3-ethyl-6-fluoro-5-N-[(2S)-3-methylbutan-2-yl]-3H-azepine-2,5-diamine
SMILESCCC1C=C(N[C@@H](C)C(C)C)C(F)=CN=C1N
InChIInChI=1S/C13H22FN3/c1-5-10-6-12(17-9(4)8(2)3)11(14)7-16-13(10)15/h6-10,17H,5H2,1-4H3,(H2,15,16)/t9-,10?/m0/s1
InChIKeyQFVFOZVWVZZRSU-RGURZIINSA-N
MW239.34 g/mol
LogP2.71
Rot. Bonds4

About 3-ethyl-6-fluoro-5-N-[(2S)-3-methylbutan-2-yl]-3H-azepine-2,5-diamine

3-ethyl-6-fluoro-5-N-[(2S)-3-methylbutan-2-yl]-3H-azepine-2,5-diamine (PubChem CID 121461584) has the molecular formula C13H22FN3 and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-ethyl-6-fluoro-5-N-[(2S)-3-methylbutan-2-yl]-3H-azepine-2,5-diamine.

Molecular Properties

Compound Name3-ethyl-6-fluoro-5-N-[(2S)-3-methylbutan-2-yl]-3H-azepine-2,5-diamine
PubChem CID121461584
Molecular FormulaC13H22FN3
Molecular Weight239.34 g/mol
Exact Mass239.18
IUPAC Name3-ethyl-6-fluoro-5-N-[(2S)-3-methylbutan-2-yl]-3H-azepine-2,5-diamine
SMILESCCC1C=C(N[C@@H](C)C(C)C)C(F)=CN=C1N
InChIInChI=1S/C13H22FN3/c1-5-10-6-12(17-9(4)8(2)3)11(14)7-16-13(10)15/h6-10,17H,5H2,1-4H3,(H2,15,16)/t9-,10?/m0/s1
InChIKeyQFVFOZVWVZZRSU-RGURZIINSA-N
XLogP2.71
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-fluoro-5-N-[(2S)-3-methylbutan-2-yl]-3H-azepine-2,5-diamine?
The IUPAC name of 3-ethyl-6-fluoro-5-N-[(2S)-3-methylbutan-2-yl]-3H-azepine-2,5-diamine (CID 121461584) is 3-ethyl-6-fluoro-5-N-[(2S)-3-methylbutan-2-yl]-3H-azepine-2,5-diamine.
What is the SMILES notation for 3-ethyl-6-fluoro-5-N-[(2S)-3-methylbutan-2-yl]-3H-azepine-2,5-diamine?
The canonical SMILES for 3-ethyl-6-fluoro-5-N-[(2S)-3-methylbutan-2-yl]-3H-azepine-2,5-diamine is CCC1C=C(N[C@@H](C)C(C)C)C(F)=CN=C1N.
What is the InChIKey of 3-ethyl-6-fluoro-5-N-[(2S)-3-methylbutan-2-yl]-3H-azepine-2,5-diamine?
The InChIKey is QFVFOZVWVZZRSU-RGURZIINSA-N. The full InChI is InChI=1S/C13H22FN3/c1-5-10-6-12(17-9(4)8(2)3)11(14)7-16-13(10)15/h6-10,17H,5H2,1-4H3,(H2,15,16)/t9-,10?/m0/s1.
What are the key properties of 3-ethyl-6-fluoro-5-N-[(2S)-3-methylbutan-2-yl]-3H-azepine-2,5-diamine?
3-ethyl-6-fluoro-5-N-[(2S)-3-methylbutan-2-yl]-3H-azepine-2,5-diamine has a molecular weight of 239.34 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-fluoro-5-N-[(2S)-3-methylbutan-2-yl]-3H-azepine-2,5-diamine is sourced from PubChem (CID 121461584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).