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

C11H14F3N3 — CID 90137030

IUPAC3-methylidene-5-N-propan-2-yl-6-(trifluoromethyl)azepine-2,5-diamine
SMILESC=C1C=C(NC(C)C)C(C(F)(F)F)=CN=C1N
InChIInChI=1S/C11H14F3N3/c1-6(2)17-9-4-7(3)10(15)16-5-8(9)11(12,13)14/h4-6,17H,3H2,1-2H3,(H2,15,16)
InChIKeySPWKKAGTUNBHRJ-UHFFFAOYSA-N
MW245.25 g/mol
LogP2.24
Rot. Bonds2

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

3-methylidene-5-N-propan-2-yl-6-(trifluoromethyl)azepine-2,5-diamine (PubChem CID 90137030) has the molecular formula C11H14F3N3 and a molecular weight of 245.25 g/mol. Its IUPAC name is 3-methylidene-5-N-propan-2-yl-6-(trifluoromethyl)azepine-2,5-diamine.

Molecular Properties

Compound Name3-methylidene-5-N-propan-2-yl-6-(trifluoromethyl)azepine-2,5-diamine
PubChem CID90137030
Molecular FormulaC11H14F3N3
Molecular Weight245.25 g/mol
Exact Mass245.11
IUPAC Name3-methylidene-5-N-propan-2-yl-6-(trifluoromethyl)azepine-2,5-diamine
SMILESC=C1C=C(NC(C)C)C(C(F)(F)F)=CN=C1N
InChIInChI=1S/C11H14F3N3/c1-6(2)17-9-4-7(3)10(15)16-5-8(9)11(12,13)14/h4-6,17H,3H2,1-2H3,(H2,15,16)
InChIKeySPWKKAGTUNBHRJ-UHFFFAOYSA-N
XLogP2.24
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 52.24
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-6-(trifluoromethyl)azepine-2,5-diamine
CID 90126467
5-N-methyl-3-methylidene-6-(trifluoromethyl)azepine-2,5-diamine
CID 90126468
3-methylidene-5-N-propyl-6-(trifluoromethyl)azepine-2,5-diamine
CID 90137034
7-methyl-6-methylidene-N-propyl-3-(trifluoromethyl)azepin-4-amine
CID 118494002
5-Imidazol-4-yl-2-methyl-3-(trifluoromethyl)-1,2-dihydropyridine
CID 118970499
3-ethyl-5-N-propyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine
CID 126755957
N-[(Z)-2-amino-1-[1,3-dimethyl-2-(trifluoromethyl)-2H-pyridin-5-yl]ethenyl]-N'-methylethanimidamide
CID 146489762
8-But-1-en-2-yl-3-(trifluoromethyl)-7,9-diazabicyclo[4.3.1]deca-1(10),2,4,7-tetraene
CID 144414912
3-ethyl-5-N-propan-2-yl-6-(trifluoromethyl)-3H-azepine-2,5-diamine
CID 162591668

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-5-N-propan-2-yl-6-(trifluoromethyl)azepine-2,5-diamine?
The IUPAC name of 3-methylidene-5-N-propan-2-yl-6-(trifluoromethyl)azepine-2,5-diamine (CID 90137030) is 3-methylidene-5-N-propan-2-yl-6-(trifluoromethyl)azepine-2,5-diamine.
What is the SMILES notation for 3-methylidene-5-N-propan-2-yl-6-(trifluoromethyl)azepine-2,5-diamine?
The canonical SMILES for 3-methylidene-5-N-propan-2-yl-6-(trifluoromethyl)azepine-2,5-diamine is C=C1C=C(NC(C)C)C(C(F)(F)F)=CN=C1N.
What is the InChIKey of 3-methylidene-5-N-propan-2-yl-6-(trifluoromethyl)azepine-2,5-diamine?
The InChIKey is SPWKKAGTUNBHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3/c1-6(2)17-9-4-7(3)10(15)16-5-8(9)11(12,13)14/h4-6,17H,3H2,1-2H3,(H2,15,16).
What are the key properties of 3-methylidene-5-N-propan-2-yl-6-(trifluoromethyl)azepine-2,5-diamine?
3-methylidene-5-N-propan-2-yl-6-(trifluoromethyl)azepine-2,5-diamine has a molecular weight of 245.25 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-5-N-propan-2-yl-6-(trifluoromethyl)azepine-2,5-diamine is sourced from PubChem (CID 90137030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).