1-[1,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-2-enyl(methyl)amino]ethanol

C13H10F17NO — CID 173422813

IUPAC1-[1,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-2-enyl(methyl)amino]ethanol
SMILESCC(O)N(C)C(F)C=C(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/C13H10F17NO/c1-4(32)31(2)6(15)3-5(14)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h3-4,6,32H,1-2H3
InChIKeyIGXALYGJDZTRTK-UHFFFAOYSA-N
MW519.20 g/mol
LogP5.78
Rot. Bonds9

About 1-[1,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-2-enyl(methyl)amino]ethanol

1-[1,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-2-enyl(methyl)amino]ethanol (PubChem CID 173422813) has the molecular formula C13H10F17NO and a molecular weight of 519.20 g/mol. Its IUPAC name is 1-[1,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-2-enyl(methyl)amino]ethanol.

Molecular Properties

Compound Name1-[1,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-2-enyl(methyl)amino]ethanol
PubChem CID173422813
Molecular FormulaC13H10F17NO
Molecular Weight519.20 g/mol
Exact Mass519.05
IUPAC Name1-[1,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-2-enyl(methyl)amino]ethanol
SMILESCC(O)N(C)C(F)C=C(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/C13H10F17NO/c1-4(32)31(2)6(15)3-5(14)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h3-4,6,32H,1-2H3
InChIKeyIGXALYGJDZTRTK-UHFFFAOYSA-N
XLogP5.78
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.20
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(dimethylamino)-4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-tetracosafluoropentadec-3-en-2-ol
CID 165365028
2-[dimethyl-(4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-octacosafluoro-2-hydroxyheptadec-3-enyl)azaniumyl]acetate
CID 165365044
1,2,3,3,4,4,5,5,6,6,7,7,8-tridecafluoronon-1-ene
CID 54309719
(Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-2-en-1-ol
CID 102450031
1,1,1,2,2,3,3,4,4,5,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetracosafluorododec-5-ene
CID 85237088
3,4,4,5,5,6,6,7,7,7-decafluorohept-2-enoic acid
CID 91118314
N-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)prop-2-enamide
CID 58454627
2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tetracosafluorotridec-1-ene
CID 162345261
2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-dotriacontafluoroheptadec-1-ene
CID 162345633
2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodec-1-ene
CID 175705428
(Z)-1,1,1,2,2,3,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-4-(1,1,2,2,3,3,3-heptafluoropropyl)non-3-ene
CID 166521314
3,3,4,4,5,5,6,6,7,7,8,11,12,12,13,13,14,14,15,15,16,16,16-tricosafluorohexadeca-8,10-dien-1-ol
CID 140934909

Frequently Asked Questions

What is the IUPAC name of 1-[1,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-2-enyl(methyl)amino]ethanol?
The IUPAC name of 1-[1,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-2-enyl(methyl)amino]ethanol (CID 173422813) is 1-[1,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-2-enyl(methyl)amino]ethanol.
What is the SMILES notation for 1-[1,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-2-enyl(methyl)amino]ethanol?
The canonical SMILES for 1-[1,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-2-enyl(methyl)amino]ethanol is CC(O)N(C)C(F)C=C(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 1-[1,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-2-enyl(methyl)amino]ethanol?
The InChIKey is IGXALYGJDZTRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F17NO/c1-4(32)31(2)6(15)3-5(14)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h3-4,6,32H,1-2H3.
What are the key properties of 1-[1,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-2-enyl(methyl)amino]ethanol?
1-[1,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-2-enyl(methyl)amino]ethanol has a molecular weight of 519.20 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-2-enyl(methyl)amino]ethanol is sourced from PubChem (CID 173422813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).