[[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontafluoroicosyl)-3,4-diisocyanato-6-methylbenzoyl]amino]methyl acetate

C33H10F41N3O5 — CID 101293303

IUPAC[[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontafluoroicosyl)-3,4-diisocyanato-6-methylbenzoyl]amino]methyl acetate
SMILESCC(=O)OCNC(=O)c1c(C)cc(N=C=O)c(N=C=O)c1C(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)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/C33H10F41N3O5/c1-7-3-9(75-4-78)12(76-5-79)11(10(7)13(81)77-6-82-8(2)80)14(34,35)15(36,37)16(38,39)17(40,41)18(42,43)19(44,45)20(46,47)21(48,49)22(50,51)23(52,53)24(54,55)25(56,57)26(58,59)27(60,61)28(62,63)29(64,65)30(66,67)31(68,69)32(70,71)33(72,73)74/h3H,6H2,1-2H3,(H,77,81)
InChIKeySQVLBDSRUGQIPV-UHFFFAOYSA-N
MW1307.38 g/mol
LogP14.27
Rot. Bonds24

About [[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontafluoroicosyl)-3,4-diisocyanato-6-methylbenzoyl]amino]methyl acetate

[[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontafluoroicosyl)-3,4-diisocyanato-6-methylbenzoyl]amino]methyl acetate (PubChem CID 101293303) has the molecular formula C33H10F41N3O5 and a molecular weight of 1307.38 g/mol. Its IUPAC name is [[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontafluoroicosyl)-3,4-diisocyanato-6-methylbenzoyl]amino]methyl acetate.

Molecular Properties

Compound Name[[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontafluoroicosyl)-3,4-diisocyanato-6-methylbenzoyl]amino]methyl acetate
PubChem CID101293303
Molecular FormulaC33H10F41N3O5
Molecular Weight1307.38 g/mol
Exact Mass1307.00
IUPAC Name[[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontafluoroicosyl)-3,4-diisocyanato-6-methylbenzoyl]amino]methyl acetate
SMILESCC(=O)OCNC(=O)c1c(C)cc(N=C=O)c(N=C=O)c1C(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)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/C33H10F41N3O5/c1-7-3-9(75-4-78)12(76-5-79)11(10(7)13(81)77-6-82-8(2)80)14(34,35)15(36,37)16(38,39)17(40,41)18(42,43)19(44,45)20(46,47)21(48,49)22(50,51)23(52,53)24(54,55)25(56,57)26(58,59)27(60,61)28(62,63)29(64,65)30(66,67)31(68,69)32(70,71)33(72,73)74/h3H,6H2,1-2H3,(H,77,81)
InChIKeySQVLBDSRUGQIPV-UHFFFAOYSA-N
XLogP14.27
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001307.38
LogP ≤ 514.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontafluoroicosyl)-3,4-diisocyanato-6-methylbenzoyl]amino]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontafluoroicosyl)-3,4-diisocyanato-6-methylbenzoyl]amino]methyl acetate?
The IUPAC name of [[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontafluoroicosyl)-3,4-diisocyanato-6-methylbenzoyl]amino]methyl acetate (CID 101293303) is [[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontafluoroicosyl)-3,4-diisocyanato-6-methylbenzoyl]amino]methyl acetate.
What is the SMILES notation for [[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontafluoroicosyl)-3,4-diisocyanato-6-methylbenzoyl]amino]methyl acetate?
The canonical SMILES for [[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontafluoroicosyl)-3,4-diisocyanato-6-methylbenzoyl]amino]methyl acetate is CC(=O)OCNC(=O)c1c(C)cc(N=C=O)c(N=C=O)c1C(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)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 [[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontafluoroicosyl)-3,4-diisocyanato-6-methylbenzoyl]amino]methyl acetate?
The InChIKey is SQVLBDSRUGQIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H10F41N3O5/c1-7-3-9(75-4-78)12(76-5-79)11(10(7)13(81)77-6-82-8(2)80)14(34,35)15(36,37)16(38,39)17(40,41)18(42,43)19(44,45)20(46,47)21(48,49)22(50,51)23(52,53)24(54,55)25(56,57)26(58,59)27(60,61)28(62,63)29(64,65)30(66,67)31(68,69)32(70,71)33(72,73)74/h3H,6H2,1-2H3,(H,77,81).
What are the key properties of [[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontafluoroicosyl)-3,4-diisocyanato-6-methylbenzoyl]amino]methyl acetate?
[[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontafluoroicosyl)-3,4-diisocyanato-6-methylbenzoyl]amino]methyl acetate has a molecular weight of 1307.38 g/mol, XLogP of 14.27, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontafluoroicosyl)-3,4-diisocyanato-6-methylbenzoyl]amino]methyl acetate is sourced from PubChem (CID 101293303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).