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

C13H22FN3 — CID 121461583

IUPAC3-ethyl-6-fluoro-5-N-[(2R)-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?/m1/s1
InChIKeyQFVFOZVWVZZRSU-YHMJZVADSA-N
MW239.34 g/mol
LogP2.71
Rot. Bonds4

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

3-ethyl-6-fluoro-5-N-[(2R)-3-methylbutan-2-yl]-3H-azepine-2,5-diamine (PubChem CID 121461583) has the molecular formula C13H22FN3 and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-ethyl-6-fluoro-5-N-[(2R)-3-methylbutan-2-yl]-3H-azepine-2,5-diamine.

Molecular Properties

Compound Name3-ethyl-6-fluoro-5-N-[(2R)-3-methylbutan-2-yl]-3H-azepine-2,5-diamine
PubChem CID121461583
Molecular FormulaC13H22FN3
Molecular Weight239.34 g/mol
Exact Mass239.18
IUPAC Name3-ethyl-6-fluoro-5-N-[(2R)-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?/m1/s1
InChIKeyQFVFOZVWVZZRSU-YHMJZVADSA-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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Related Compounds

6-fluoro-3-methylidene-5-N-pentan-3-ylazepine-2,5-diamine
CID 90050869
6-fluoro-5-N-[(2R)-3-methylbutan-2-yl]-3-methylideneazepine-2,5-diamine
CID 90050872
6-fluoro-5-N-(3-methylbutan-2-yl)-3-methylideneazepine-2,5-diamine
CID 90126419
3-ethyl-6-fluoro-5-N-[(2S)-3-methylbutan-2-yl]-3H-azepine-2,5-diamine
CID 121461584
5-N-(3,3-dimethylbutan-2-yl)-3-ethyl-6-fluoro-5-N-methyl-3H-azepine-2,5-diamine
CID 123227701
3-ethyl-5-N-propyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine
CID 126755957
3-ethyl-6-fluoro-3H-azepine-2,5-diamine
CID 126756002
3,4-Dimethyl-2-propan-2-ylimino-6-(trifluoromethyl)-1,3-dihydroazepin-5-amine
CID 137128109
3-ethyl-5-N-propan-2-yl-6-(trifluoromethyl)-3H-azepine-2,5-diamine
CID 162591668
6-chloro-3-ethyl-5-N-propan-2-yl-3H-azepine-2,5-diamine
CID 126756001
2-amino-5-[[(2S)-butan-2-yl]amino]-3-ethyl-3H-azepine-6-carbonitrile
CID 156307884
5-N-butan-2-yl-6-chloro-3-ethyl-3H-azepine-2,5-diamine
CID 166882890

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-fluoro-5-N-[(2R)-3-methylbutan-2-yl]-3H-azepine-2,5-diamine?
The IUPAC name of 3-ethyl-6-fluoro-5-N-[(2R)-3-methylbutan-2-yl]-3H-azepine-2,5-diamine (CID 121461583) is 3-ethyl-6-fluoro-5-N-[(2R)-3-methylbutan-2-yl]-3H-azepine-2,5-diamine.
What is the SMILES notation for 3-ethyl-6-fluoro-5-N-[(2R)-3-methylbutan-2-yl]-3H-azepine-2,5-diamine?
The canonical SMILES for 3-ethyl-6-fluoro-5-N-[(2R)-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-[(2R)-3-methylbutan-2-yl]-3H-azepine-2,5-diamine?
The InChIKey is QFVFOZVWVZZRSU-YHMJZVADSA-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?/m1/s1.
What are the key properties of 3-ethyl-6-fluoro-5-N-[(2R)-3-methylbutan-2-yl]-3H-azepine-2,5-diamine?
3-ethyl-6-fluoro-5-N-[(2R)-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-[(2R)-3-methylbutan-2-yl]-3H-azepine-2,5-diamine is sourced from PubChem (CID 121461583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).