2-(difluoromethyl)-3-methyl-8-propan-2-yl-4,5-dihydroazocine

C12H17F2N — CID 162619015

IUPAC2-(difluoromethyl)-3-methyl-8-propan-2-yl-4,5-dihydroazocine
SMILESCC1=C(C(F)F)/N=C(/C(C)C)C=CCC1
InChIInChI=1S/C12H17F2N/c1-8(2)10-7-5-4-6-9(3)11(15-10)12(13)14/h5,7-8,12H,4,6H2,1-3H3/b7-5?,11-9?,15-10+
InChIKeyGFMAXTKKEYEGSQ-DHNLAHNDSA-N
MW213.27 g/mol
LogP3.97
Rot. Bonds2

About 2-(difluoromethyl)-3-methyl-8-propan-2-yl-4,5-dihydroazocine

2-(difluoromethyl)-3-methyl-8-propan-2-yl-4,5-dihydroazocine (PubChem CID 162619015) has the molecular formula C12H17F2N and a molecular weight of 213.27 g/mol. Its IUPAC name is 2-(difluoromethyl)-3-methyl-8-propan-2-yl-4,5-dihydroazocine.

Molecular Properties

Compound Name2-(difluoromethyl)-3-methyl-8-propan-2-yl-4,5-dihydroazocine
PubChem CID162619015
Molecular FormulaC12H17F2N
Molecular Weight213.27 g/mol
Exact Mass213.13
IUPAC Name2-(difluoromethyl)-3-methyl-8-propan-2-yl-4,5-dihydroazocine
SMILESCC1=C(C(F)F)/N=C(/C(C)C)C=CCC1
InChIInChI=1S/C12H17F2N/c1-8(2)10-7-5-4-6-9(3)11(15-10)12(13)14/h5,7-8,12H,4,6H2,1-3H3/b7-5?,11-9?,15-10+
InChIKeyGFMAXTKKEYEGSQ-DHNLAHNDSA-N
XLogP3.97
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-3-methyl-8-propan-2-yl-4,5-dihydroazocine?
The IUPAC name of 2-(difluoromethyl)-3-methyl-8-propan-2-yl-4,5-dihydroazocine (CID 162619015) is 2-(difluoromethyl)-3-methyl-8-propan-2-yl-4,5-dihydroazocine.
What is the SMILES notation for 2-(difluoromethyl)-3-methyl-8-propan-2-yl-4,5-dihydroazocine?
The canonical SMILES for 2-(difluoromethyl)-3-methyl-8-propan-2-yl-4,5-dihydroazocine is CC1=C(C(F)F)/N=C(/C(C)C)C=CCC1.
What is the InChIKey of 2-(difluoromethyl)-3-methyl-8-propan-2-yl-4,5-dihydroazocine?
The InChIKey is GFMAXTKKEYEGSQ-DHNLAHNDSA-N. The full InChI is InChI=1S/C12H17F2N/c1-8(2)10-7-5-4-6-9(3)11(15-10)12(13)14/h5,7-8,12H,4,6H2,1-3H3/b7-5?,11-9?,15-10+.
What are the key properties of 2-(difluoromethyl)-3-methyl-8-propan-2-yl-4,5-dihydroazocine?
2-(difluoromethyl)-3-methyl-8-propan-2-yl-4,5-dihydroazocine has a molecular weight of 213.27 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-3-methyl-8-propan-2-yl-4,5-dihydroazocine is sourced from PubChem (CID 162619015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).