N',N'-diethylmethanediamine;1,1,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodec-1-en-3-one;hydroiodide

C15H15F18IN2O — CID 175320398

IUPACN',N'-diethylmethanediamine;1,1,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodec-1-en-3-one;hydroiodide
SMILESCCN(CC)CN.I.O=C(C(F)=C(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10F18O.C5H14N2.HI/c11-1(3(12)13)2(29)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)28;1-3-7(4-2)5-6;/h;3-6H2,1-2H3;1H
InChIKeyIUSKEWKYBDVBEY-UHFFFAOYSA-N
MW708.17 g/mol
LogP6.87
Rot. Bonds10

About N',N'-diethylmethanediamine;1,1,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodec-1-en-3-one;hydroiodide

N',N'-diethylmethanediamine;1,1,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodec-1-en-3-one;hydroiodide (PubChem CID 175320398) has the molecular formula C15H15F18IN2O and a molecular weight of 708.17 g/mol. Its IUPAC name is N',N'-diethylmethanediamine;1,1,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodec-1-en-3-one;hydroiodide.

Molecular Properties

Compound NameN',N'-diethylmethanediamine;1,1,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodec-1-en-3-one;hydroiodide
PubChem CID175320398
Molecular FormulaC15H15F18IN2O
Molecular Weight708.17 g/mol
Exact Mass707.99
IUPAC NameN',N'-diethylmethanediamine;1,1,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodec-1-en-3-one;hydroiodide
SMILESCCN(CC)CN.I.O=C(C(F)=C(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10F18O.C5H14N2.HI/c11-1(3(12)13)2(29)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)28;1-3-7(4-2)5-6;/h;3-6H2,1-2H3;1H
InChIKeyIUSKEWKYBDVBEY-UHFFFAOYSA-N
XLogP6.87
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.17
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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methane;1,1,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluorohept-1-ene;3,4,4-trifluorobut-3-en-2-one
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methyl 2,2,3,3,4,4,6,7,7-nonafluoro-5-oxohept-6-enoate
CID 20541670
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CID 71329203
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CID 174754859
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl bromide
CID 141353150
(2E,4E)-2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundeca-2,4-dienoic acid
CID 163324832
(2E,4E)-2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptacosafluorohexadeca-2,4-dienoic acid
CID 163324826
1,1,2,4,4,5,5-heptafluoro-5-iodopent-1-en-3-one
CID 141020576

Frequently Asked Questions

What is the IUPAC name of N',N'-diethylmethanediamine;1,1,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodec-1-en-3-one;hydroiodide?
The IUPAC name of N',N'-diethylmethanediamine;1,1,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodec-1-en-3-one;hydroiodide (CID 175320398) is N',N'-diethylmethanediamine;1,1,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodec-1-en-3-one;hydroiodide.
What is the SMILES notation for N',N'-diethylmethanediamine;1,1,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodec-1-en-3-one;hydroiodide?
The canonical SMILES for N',N'-diethylmethanediamine;1,1,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodec-1-en-3-one;hydroiodide is CCN(CC)CN.I.O=C(C(F)=C(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N',N'-diethylmethanediamine;1,1,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodec-1-en-3-one;hydroiodide?
The InChIKey is IUSKEWKYBDVBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10F18O.C5H14N2.HI/c11-1(3(12)13)2(29)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)28;1-3-7(4-2)5-6;/h;3-6H2,1-2H3;1H.
What are the key properties of N',N'-diethylmethanediamine;1,1,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodec-1-en-3-one;hydroiodide?
N',N'-diethylmethanediamine;1,1,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodec-1-en-3-one;hydroiodide has a molecular weight of 708.17 g/mol, XLogP of 6.87, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethylmethanediamine;1,1,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodec-1-en-3-one;hydroiodide is sourced from PubChem (CID 175320398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).