3-methyl-5-(trifluoromethyl)-1H-azepin-2-amine

C8H9F3N2 — CID 155471569

IUPAC3-methyl-5-(trifluoromethyl)-1H-azepin-2-amine
SMILESCC1=C(N)NC=CC(C(F)(F)F)=C1
InChIInChI=1S/C8H9F3N2/c1-5-4-6(8(9,10)11)2-3-13-7(5)12/h2-4,13H,12H2,1H3
InChIKeyISFJKADBIBLBNC-UHFFFAOYSA-N
MW190.17 g/mol
LogP1.78
Rot. Bonds

About 3-methyl-5-(trifluoromethyl)-1H-azepin-2-amine

3-methyl-5-(trifluoromethyl)-1H-azepin-2-amine (PubChem CID 155471569) has the molecular formula C8H9F3N2 and a molecular weight of 190.17 g/mol. Its IUPAC name is 3-methyl-5-(trifluoromethyl)-1H-azepin-2-amine.

Molecular Properties

Compound Name3-methyl-5-(trifluoromethyl)-1H-azepin-2-amine
PubChem CID155471569
Molecular FormulaC8H9F3N2
Molecular Weight190.17 g/mol
Exact Mass190.07
IUPAC Name3-methyl-5-(trifluoromethyl)-1H-azepin-2-amine
SMILESCC1=C(N)NC=CC(C(F)(F)F)=C1
InChIInChI=1S/C8H9F3N2/c1-5-4-6(8(9,10)11)2-3-13-7(5)12/h2-4,13H,12H2,1H3
InChIKeyISFJKADBIBLBNC-UHFFFAOYSA-N
XLogP1.78
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.17
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(trifluoromethyl)-1H-azepin-2-amine?
The IUPAC name of 3-methyl-5-(trifluoromethyl)-1H-azepin-2-amine (CID 155471569) is 3-methyl-5-(trifluoromethyl)-1H-azepin-2-amine.
What is the SMILES notation for 3-methyl-5-(trifluoromethyl)-1H-azepin-2-amine?
The canonical SMILES for 3-methyl-5-(trifluoromethyl)-1H-azepin-2-amine is CC1=C(N)NC=CC(C(F)(F)F)=C1.
What is the InChIKey of 3-methyl-5-(trifluoromethyl)-1H-azepin-2-amine?
The InChIKey is ISFJKADBIBLBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2/c1-5-4-6(8(9,10)11)2-3-13-7(5)12/h2-4,13H,12H2,1H3.
What are the key properties of 3-methyl-5-(trifluoromethyl)-1H-azepin-2-amine?
3-methyl-5-(trifluoromethyl)-1H-azepin-2-amine has a molecular weight of 190.17 g/mol, XLogP of 1.78, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(trifluoromethyl)-1H-azepin-2-amine is sourced from PubChem (CID 155471569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).