3-ethyl-5-N-propan-2-yl-6-(trifluoromethyl)-3H-azepine-2,5-diamine

C12H18F3N3 — CID 162591668

IUPAC3-ethyl-5-N-propan-2-yl-6-(trifluoromethyl)-3H-azepine-2,5-diamine
SMILESCCC1C=C(NC(C)C)C(C(F)(F)F)=CN=C1N
InChIInChI=1S/C12H18F3N3/c1-4-8-5-10(18-7(2)3)9(12(13,14)15)6-17-11(8)16/h5-8,18H,4H2,1-3H3,(H2,16,17)
InChIKeySYASQURLKXAPFV-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.71
Rot. Bonds3

About 3-ethyl-5-N-propan-2-yl-6-(trifluoromethyl)-3H-azepine-2,5-diamine

3-ethyl-5-N-propan-2-yl-6-(trifluoromethyl)-3H-azepine-2,5-diamine (PubChem CID 162591668) has the molecular formula C12H18F3N3 and a molecular weight of 261.29 g/mol. Its IUPAC name is 3-ethyl-5-N-propan-2-yl-6-(trifluoromethyl)-3H-azepine-2,5-diamine.

Molecular Properties

Compound Name3-ethyl-5-N-propan-2-yl-6-(trifluoromethyl)-3H-azepine-2,5-diamine
PubChem CID162591668
Molecular FormulaC12H18F3N3
Molecular Weight261.29 g/mol
Exact Mass261.15
IUPAC Name3-ethyl-5-N-propan-2-yl-6-(trifluoromethyl)-3H-azepine-2,5-diamine
SMILESCCC1C=C(NC(C)C)C(C(F)(F)F)=CN=C1N
InChIInChI=1S/C12H18F3N3/c1-4-8-5-10(18-7(2)3)9(12(13,14)15)6-17-11(8)16/h5-8,18H,4H2,1-3H3,(H2,16,17)
InChIKeySYASQURLKXAPFV-UHFFFAOYSA-N
XLogP2.71
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
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-methylidene-5-N-propan-2-yl-6-(trifluoromethyl)azepine-2,5-diamine
CID 90137030
3-methylidene-5-N-propyl-6-(trifluoromethyl)azepine-2,5-diamine
CID 90137034
3-ethyl-6-fluoro-5-N-[(2R)-3-methylbutan-2-yl]-3H-azepine-2,5-diamine
CID 121461583
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
3,4-Dimethyl-2-propan-2-ylimino-6-(trifluoromethyl)-1,3-dihydroazepin-5-amine
CID 137128109
N-[[4-[6-(trifluoromethyl)-4,5-dihydropyrimidin-2-yl]cyclohexa-1,5-dien-1-yl]methyl]prop-1-en-2-amine
CID 156543760
3-ethyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine
CID 162572083

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-N-propan-2-yl-6-(trifluoromethyl)-3H-azepine-2,5-diamine?
The IUPAC name of 3-ethyl-5-N-propan-2-yl-6-(trifluoromethyl)-3H-azepine-2,5-diamine (CID 162591668) is 3-ethyl-5-N-propan-2-yl-6-(trifluoromethyl)-3H-azepine-2,5-diamine.
What is the SMILES notation for 3-ethyl-5-N-propan-2-yl-6-(trifluoromethyl)-3H-azepine-2,5-diamine?
The canonical SMILES for 3-ethyl-5-N-propan-2-yl-6-(trifluoromethyl)-3H-azepine-2,5-diamine is CCC1C=C(NC(C)C)C(C(F)(F)F)=CN=C1N.
What is the InChIKey of 3-ethyl-5-N-propan-2-yl-6-(trifluoromethyl)-3H-azepine-2,5-diamine?
The InChIKey is SYASQURLKXAPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3/c1-4-8-5-10(18-7(2)3)9(12(13,14)15)6-17-11(8)16/h5-8,18H,4H2,1-3H3,(H2,16,17).
What are the key properties of 3-ethyl-5-N-propan-2-yl-6-(trifluoromethyl)-3H-azepine-2,5-diamine?
3-ethyl-5-N-propan-2-yl-6-(trifluoromethyl)-3H-azepine-2,5-diamine has a molecular weight of 261.29 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-N-propan-2-yl-6-(trifluoromethyl)-3H-azepine-2,5-diamine is sourced from PubChem (CID 162591668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).