(2Z,6E)-7-(1,1-difluoroethyl)-2-methyl-4,5-dihydroazocine

C10H13F2N — CID 171493546

IUPAC(2Z,6E)-7-(1,1-difluoroethyl)-2-methyl-4,5-dihydroazocine
SMILESCC1=C/CC/C=C(C(C)(F)F)/C=N\1
InChIInChI=1S/C10H13F2N/c1-8-5-3-4-6-9(7-13-8)10(2,11)12/h5-7H,3-4H2,1-2H3/b8-5-,9-6+,13-7-
InChIKeyFXTIWMKNPZPWQC-NVOBUMGUSA-N
MW185.22 g/mol
LogP3.34
Rot. Bonds1

About (2Z,6E)-7-(1,1-difluoroethyl)-2-methyl-4,5-dihydroazocine

(2Z,6E)-7-(1,1-difluoroethyl)-2-methyl-4,5-dihydroazocine (PubChem CID 171493546) has the molecular formula C10H13F2N and a molecular weight of 185.22 g/mol. Its IUPAC name is (2Z,6E)-7-(1,1-difluoroethyl)-2-methyl-4,5-dihydroazocine.

Molecular Properties

Compound Name(2Z,6E)-7-(1,1-difluoroethyl)-2-methyl-4,5-dihydroazocine
PubChem CID171493546
Molecular FormulaC10H13F2N
Molecular Weight185.22 g/mol
Exact Mass185.10
IUPAC Name(2Z,6E)-7-(1,1-difluoroethyl)-2-methyl-4,5-dihydroazocine
SMILESCC1=C/CC/C=C(C(C)(F)F)/C=N\1
InChIInChI=1S/C10H13F2N/c1-8-5-3-4-6-9(7-13-8)10(2,11)12/h5-7H,3-4H2,1-2H3/b8-5-,9-6+,13-7-
InChIKeyFXTIWMKNPZPWQC-NVOBUMGUSA-N
XLogP3.34
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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(6E)-2-methyl-7-(trifluoromethyl)-2,5-dihydroazocine
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Frequently Asked Questions

What is the IUPAC name of (2Z,6E)-7-(1,1-difluoroethyl)-2-methyl-4,5-dihydroazocine?
The IUPAC name of (2Z,6E)-7-(1,1-difluoroethyl)-2-methyl-4,5-dihydroazocine (CID 171493546) is (2Z,6E)-7-(1,1-difluoroethyl)-2-methyl-4,5-dihydroazocine.
What is the SMILES notation for (2Z,6E)-7-(1,1-difluoroethyl)-2-methyl-4,5-dihydroazocine?
The canonical SMILES for (2Z,6E)-7-(1,1-difluoroethyl)-2-methyl-4,5-dihydroazocine is CC1=C/CC/C=C(C(C)(F)F)/C=N\1.
What is the InChIKey of (2Z,6E)-7-(1,1-difluoroethyl)-2-methyl-4,5-dihydroazocine?
The InChIKey is FXTIWMKNPZPWQC-NVOBUMGUSA-N. The full InChI is InChI=1S/C10H13F2N/c1-8-5-3-4-6-9(7-13-8)10(2,11)12/h5-7H,3-4H2,1-2H3/b8-5-,9-6+,13-7-.
What are the key properties of (2Z,6E)-7-(1,1-difluoroethyl)-2-methyl-4,5-dihydroazocine?
(2Z,6E)-7-(1,1-difluoroethyl)-2-methyl-4,5-dihydroazocine has a molecular weight of 185.22 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6E)-7-(1,1-difluoroethyl)-2-methyl-4,5-dihydroazocine is sourced from PubChem (CID 171493546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).