6-[(3E,5R)-4,5-difluoro-6-methylhepta-1,3-dien-2-yl]-1-methyl-6-propyl-1,3-diazinane

C16H28F2N2 — CID 167199887

IUPAC6-[(3E,5R)-4,5-difluoro-6-methylhepta-1,3-dien-2-yl]-1-methyl-6-propyl-1,3-diazinane
SMILESC=C(/C=C(/F)[C@H](F)C(C)C)C1(CCC)CCNCN1C
InChIInChI=1S/C16H28F2N2/c1-6-7-16(8-9-19-11-20(16)5)13(4)10-14(17)15(18)12(2)3/h10,12,15,19H,4,6-9,11H2,1-3,5H3/b14-10+/t15-,16?/m1/s1
InChIKeyRMUHOARCXAIHOG-LDEOMYFHSA-N
MW286.41 g/mol
LogP3.81
Rot. Bonds6

About 6-[(3E,5R)-4,5-difluoro-6-methylhepta-1,3-dien-2-yl]-1-methyl-6-propyl-1,3-diazinane

6-[(3E,5R)-4,5-difluoro-6-methylhepta-1,3-dien-2-yl]-1-methyl-6-propyl-1,3-diazinane (PubChem CID 167199887) has the molecular formula C16H28F2N2 and a molecular weight of 286.41 g/mol. Its IUPAC name is 6-[(3E,5R)-4,5-difluoro-6-methylhepta-1,3-dien-2-yl]-1-methyl-6-propyl-1,3-diazinane.

Molecular Properties

Compound Name6-[(3E,5R)-4,5-difluoro-6-methylhepta-1,3-dien-2-yl]-1-methyl-6-propyl-1,3-diazinane
PubChem CID167199887
Molecular FormulaC16H28F2N2
Molecular Weight286.41 g/mol
Exact Mass286.22
IUPAC Name6-[(3E,5R)-4,5-difluoro-6-methylhepta-1,3-dien-2-yl]-1-methyl-6-propyl-1,3-diazinane
SMILESC=C(/C=C(/F)[C@H](F)C(C)C)C1(CCC)CCNCN1C
InChIInChI=1S/C16H28F2N2/c1-6-7-16(8-9-19-11-20(16)5)13(4)10-14(17)15(18)12(2)3/h10,12,15,19H,4,6-9,11H2,1-3,5H3/b14-10+/t15-,16?/m1/s1
InChIKeyRMUHOARCXAIHOG-LDEOMYFHSA-N
XLogP3.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3E,5R)-4,5-difluoro-6-methylhepta-1,3-dien-2-yl]-1-methyl-6-propyl-1,3-diazinane?
The IUPAC name of 6-[(3E,5R)-4,5-difluoro-6-methylhepta-1,3-dien-2-yl]-1-methyl-6-propyl-1,3-diazinane (CID 167199887) is 6-[(3E,5R)-4,5-difluoro-6-methylhepta-1,3-dien-2-yl]-1-methyl-6-propyl-1,3-diazinane.
What is the SMILES notation for 6-[(3E,5R)-4,5-difluoro-6-methylhepta-1,3-dien-2-yl]-1-methyl-6-propyl-1,3-diazinane?
The canonical SMILES for 6-[(3E,5R)-4,5-difluoro-6-methylhepta-1,3-dien-2-yl]-1-methyl-6-propyl-1,3-diazinane is C=C(/C=C(/F)[C@H](F)C(C)C)C1(CCC)CCNCN1C.
What is the InChIKey of 6-[(3E,5R)-4,5-difluoro-6-methylhepta-1,3-dien-2-yl]-1-methyl-6-propyl-1,3-diazinane?
The InChIKey is RMUHOARCXAIHOG-LDEOMYFHSA-N. The full InChI is InChI=1S/C16H28F2N2/c1-6-7-16(8-9-19-11-20(16)5)13(4)10-14(17)15(18)12(2)3/h10,12,15,19H,4,6-9,11H2,1-3,5H3/b14-10+/t15-,16?/m1/s1.
What are the key properties of 6-[(3E,5R)-4,5-difluoro-6-methylhepta-1,3-dien-2-yl]-1-methyl-6-propyl-1,3-diazinane?
6-[(3E,5R)-4,5-difluoro-6-methylhepta-1,3-dien-2-yl]-1-methyl-6-propyl-1,3-diazinane has a molecular weight of 286.41 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3E,5R)-4,5-difluoro-6-methylhepta-1,3-dien-2-yl]-1-methyl-6-propyl-1,3-diazinane is sourced from PubChem (CID 167199887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).