3-ethyl-5-methyl-6-(trifluoromethyl)-3H-azepin-2-amine

C10H13F3N2 — CID 126755985

IUPAC3-ethyl-5-methyl-6-(trifluoromethyl)-3H-azepin-2-amine
SMILESCCC1C=C(C)C(C(F)(F)F)=CN=C1N
InChIInChI=1S/C10H13F3N2/c1-3-7-4-6(2)8(10(11,12)13)5-15-9(7)14/h4-5,7H,3H2,1-2H3,(H2,14,15)
InChIKeySRDQIRLXJGRYCU-UHFFFAOYSA-N
MW218.22 g/mol
LogP2.78
Rot. Bonds1

About 3-ethyl-5-methyl-6-(trifluoromethyl)-3H-azepin-2-amine

3-ethyl-5-methyl-6-(trifluoromethyl)-3H-azepin-2-amine (PubChem CID 126755985) has the molecular formula C10H13F3N2 and a molecular weight of 218.22 g/mol. Its IUPAC name is 3-ethyl-5-methyl-6-(trifluoromethyl)-3H-azepin-2-amine.

Molecular Properties

Compound Name3-ethyl-5-methyl-6-(trifluoromethyl)-3H-azepin-2-amine
PubChem CID126755985
Molecular FormulaC10H13F3N2
Molecular Weight218.22 g/mol
Exact Mass218.10
IUPAC Name3-ethyl-5-methyl-6-(trifluoromethyl)-3H-azepin-2-amine
SMILESCCC1C=C(C)C(C(F)(F)F)=CN=C1N
InChIInChI=1S/C10H13F3N2/c1-3-7-4-6(2)8(10(11,12)13)5-15-9(7)14/h4-5,7H,3H2,1-2H3,(H2,14,15)
InChIKeySRDQIRLXJGRYCU-UHFFFAOYSA-N
XLogP2.78
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-ethyl-5-methyl-6-(trifluoromethyl)-3H-azepin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-methyl-6-(trifluoromethyl)-3H-azepin-2-amine?
The IUPAC name of 3-ethyl-5-methyl-6-(trifluoromethyl)-3H-azepin-2-amine (CID 126755985) is 3-ethyl-5-methyl-6-(trifluoromethyl)-3H-azepin-2-amine.
What is the SMILES notation for 3-ethyl-5-methyl-6-(trifluoromethyl)-3H-azepin-2-amine?
The canonical SMILES for 3-ethyl-5-methyl-6-(trifluoromethyl)-3H-azepin-2-amine is CCC1C=C(C)C(C(F)(F)F)=CN=C1N.
What is the InChIKey of 3-ethyl-5-methyl-6-(trifluoromethyl)-3H-azepin-2-amine?
The InChIKey is SRDQIRLXJGRYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2/c1-3-7-4-6(2)8(10(11,12)13)5-15-9(7)14/h4-5,7H,3H2,1-2H3,(H2,14,15).
What are the key properties of 3-ethyl-5-methyl-6-(trifluoromethyl)-3H-azepin-2-amine?
3-ethyl-5-methyl-6-(trifluoromethyl)-3H-azepin-2-amine has a molecular weight of 218.22 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methyl-6-(trifluoromethyl)-3H-azepin-2-amine is sourced from PubChem (CID 126755985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).