[1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-(hydroxymethoxy)tridecan-3-yl] formate

C17H14F21NO4 — CID 165364959

IUPAC[1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-(hydroxymethoxy)tridecan-3-yl] formate
SMILESCN(C)CC(OCO)C(OC=O)C(F)(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)C(F)(F)F
InChIInChI=1S/C17H14F21NO4/c1-39(2)3-6(42-4-40)7(43-5-41)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)17(36,37)38/h5-7,40H,3-4H2,1-2H3
InChIKeyUYNHCFKWAFKTCG-UHFFFAOYSA-N
MW695.26 g/mol
LogP5.70
Rot. Bonds16

About [1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-(hydroxymethoxy)tridecan-3-yl] formate

[1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-(hydroxymethoxy)tridecan-3-yl] formate (PubChem CID 165364959) has the molecular formula C17H14F21NO4 and a molecular weight of 695.26 g/mol. Its IUPAC name is [1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-(hydroxymethoxy)tridecan-3-yl] formate.

Molecular Properties

Compound Name[1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-(hydroxymethoxy)tridecan-3-yl] formate
PubChem CID165364959
Molecular FormulaC17H14F21NO4
Molecular Weight695.26 g/mol
Exact Mass695.06
IUPAC Name[1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-(hydroxymethoxy)tridecan-3-yl] formate
SMILESCN(C)CC(OCO)C(OC=O)C(F)(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)C(F)(F)F
InChIInChI=1S/C17H14F21NO4/c1-39(2)3-6(42-4-40)7(43-5-41)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)17(36,37)38/h5-7,40H,3-4H2,1-2H3
InChIKeyUYNHCFKWAFKTCG-UHFFFAOYSA-N
XLogP5.70
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.26
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-(hydroxymethoxy)tridecan-3-yl] formate with MolForge

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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
10,10-diethoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-nonadecafluorodecane
CID 57224801
1-(dimethylamino)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-ol
CID 138396345
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-yl prop-2-enoate
CID 21257919
4-oxo-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methyldecan-3-yl)oxybut-2-enoic acid
CID 154284846
(2R)-2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoroheptanal
CID 98118080
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methyldecanamide
CID 174838828
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N,N-dimethyldecan-1-amine
CID 10051282
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-3-yl prop-2-enoate
CID 175043248
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluoro-2-methyltetradecyl) prop-2-enoate
CID 152676014
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-methyl-8-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-methyldecan-3-yl)oxydecane
CID 175309033
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methyldecoxy)-9-methyldecane
CID 175131695

Frequently Asked Questions

What is the IUPAC name of [1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-(hydroxymethoxy)tridecan-3-yl] formate?
The IUPAC name of [1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-(hydroxymethoxy)tridecan-3-yl] formate (CID 165364959) is [1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-(hydroxymethoxy)tridecan-3-yl] formate.
What is the SMILES notation for [1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-(hydroxymethoxy)tridecan-3-yl] formate?
The canonical SMILES for [1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-(hydroxymethoxy)tridecan-3-yl] formate is CN(C)CC(OCO)C(OC=O)C(F)(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)C(F)(F)F.
What is the InChIKey of [1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-(hydroxymethoxy)tridecan-3-yl] formate?
The InChIKey is UYNHCFKWAFKTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F21NO4/c1-39(2)3-6(42-4-40)7(43-5-41)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)17(36,37)38/h5-7,40H,3-4H2,1-2H3.
What are the key properties of [1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-(hydroxymethoxy)tridecan-3-yl] formate?
[1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-(hydroxymethoxy)tridecan-3-yl] formate has a molecular weight of 695.26 g/mol, XLogP of 5.70, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-(hydroxymethoxy)tridecan-3-yl] formate is sourced from PubChem (CID 165364959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).