(2E,6E)-3-methyl-6-(trifluoromethyl)-4,5-dihydroazocine

C9H10F3N — CID 130243053

IUPAC(2E,6E)-3-methyl-6-(trifluoromethyl)-4,5-dihydroazocine
SMILESC/C1=C/N=C\C=C(\C(F)(F)F)CC1
InChIInChI=1S/C9H10F3N/c1-7-2-3-8(9(10,11)12)4-5-13-6-7/h4-6H,2-3H2,1H3/b7-6-,8-4+,13-5-
InChIKeyRCLXVWVAHWXMHQ-UZDYQCQZSA-N
MW189.18 g/mol
LogP3.24
Rot. Bonds

About (2E,6E)-3-methyl-6-(trifluoromethyl)-4,5-dihydroazocine

(2E,6E)-3-methyl-6-(trifluoromethyl)-4,5-dihydroazocine (PubChem CID 130243053) has the molecular formula C9H10F3N and a molecular weight of 189.18 g/mol. Its IUPAC name is (2E,6E)-3-methyl-6-(trifluoromethyl)-4,5-dihydroazocine.

Molecular Properties

Compound Name(2E,6E)-3-methyl-6-(trifluoromethyl)-4,5-dihydroazocine
PubChem CID130243053
Molecular FormulaC9H10F3N
Molecular Weight189.18 g/mol
Exact Mass189.08
IUPAC Name(2E,6E)-3-methyl-6-(trifluoromethyl)-4,5-dihydroazocine
SMILESC/C1=C/N=C\C=C(\C(F)(F)F)CC1
InChIInChI=1S/C9H10F3N/c1-7-2-3-8(9(10,11)12)4-5-13-6-7/h4-6H,2-3H2,1H3/b7-6-,8-4+,13-5-
InChIKeyRCLXVWVAHWXMHQ-UZDYQCQZSA-N
XLogP3.24
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.18
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-3-methyl-6-(trifluoromethyl)-4,5-dihydroazocine?
The IUPAC name of (2E,6E)-3-methyl-6-(trifluoromethyl)-4,5-dihydroazocine (CID 130243053) is (2E,6E)-3-methyl-6-(trifluoromethyl)-4,5-dihydroazocine.
What is the SMILES notation for (2E,6E)-3-methyl-6-(trifluoromethyl)-4,5-dihydroazocine?
The canonical SMILES for (2E,6E)-3-methyl-6-(trifluoromethyl)-4,5-dihydroazocine is C/C1=C/N=C\C=C(\C(F)(F)F)CC1.
What is the InChIKey of (2E,6E)-3-methyl-6-(trifluoromethyl)-4,5-dihydroazocine?
The InChIKey is RCLXVWVAHWXMHQ-UZDYQCQZSA-N. The full InChI is InChI=1S/C9H10F3N/c1-7-2-3-8(9(10,11)12)4-5-13-6-7/h4-6H,2-3H2,1H3/b7-6-,8-4+,13-5-.
What are the key properties of (2E,6E)-3-methyl-6-(trifluoromethyl)-4,5-dihydroazocine?
(2E,6E)-3-methyl-6-(trifluoromethyl)-4,5-dihydroazocine has a molecular weight of 189.18 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-3-methyl-6-(trifluoromethyl)-4,5-dihydroazocine is sourced from PubChem (CID 130243053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).