(2,6-dinitrophenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

C15H5F15N2O6 — CID 18381182

IUPAC(2,6-dinitrophenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
SMILESO=C(OCc1c([N+](=O)[O-])cccc1[N+](=O)[O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H5F15N2O6/c16-9(17,8(33)38-4-5-6(31(34)35)2-1-3-7(5)32(36)37)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h1-3H,4H2
InChIKeyAYRKOTYRXGOACX-UHFFFAOYSA-N
MW594.18 g/mol
LogP5.92
Rot. Bonds10

About (2,6-dinitrophenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

(2,6-dinitrophenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate (PubChem CID 18381182) has the molecular formula C15H5F15N2O6 and a molecular weight of 594.18 g/mol. Its IUPAC name is (2,6-dinitrophenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate.

Molecular Properties

Compound Name(2,6-dinitrophenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
PubChem CID18381182
Molecular FormulaC15H5F15N2O6
Molecular Weight594.18 g/mol
Exact Mass593.99
IUPAC Name(2,6-dinitrophenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
SMILESO=C(OCc1c([N+](=O)[O-])cccc1[N+](=O)[O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H5F15N2O6/c16-9(17,8(33)38-4-5-6(31(34)35)2-1-3-7(5)32(36)37)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h1-3H,4H2
InChIKeyAYRKOTYRXGOACX-UHFFFAOYSA-N
XLogP5.92
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.18
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(5-methyl-2-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91703167
(2,6-dinitrophenyl)methyl N-[4-[(2,6-dinitrophenyl)methoxycarbonylamino]phenyl]carbamate
CID 90355387
(3-methoxy-4-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91703794
(2,6-dinitrophenyl)methyl 2-methylprop-2-enoate
CID 88709491
(2,6-dinitrophenyl)methyl 4-aminobutanoate
CID 87193615
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-methyl-N-(2-nitrophenyl)octanamide
CID 22152077
(3-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate
CID 91741061
2-(fluoromethyl)-1-nitro-3-(trifluoromethoxy)benzene
CID 170837030
(2,6-dinitrophenyl)methyl N,N-dibutylcarbamate
CID 58710937
N-(2,4-dinitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 2748511
2,2,3,3,4,4,5,5,5-nonafluoro-N-[4-nitro-3-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)phenyl]pentanamide
CID 4092045
ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
CID 526468

Frequently Asked Questions

What is the IUPAC name of (2,6-dinitrophenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The IUPAC name of (2,6-dinitrophenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate (CID 18381182) is (2,6-dinitrophenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate.
What is the SMILES notation for (2,6-dinitrophenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The canonical SMILES for (2,6-dinitrophenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate is O=C(OCc1c([N+](=O)[O-])cccc1[N+](=O)[O-])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 (2,6-dinitrophenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The InChIKey is AYRKOTYRXGOACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5F15N2O6/c16-9(17,8(33)38-4-5-6(31(34)35)2-1-3-7(5)32(36)37)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h1-3H,4H2.
What are the key properties of (2,6-dinitrophenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
(2,6-dinitrophenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate has a molecular weight of 594.18 g/mol, XLogP of 5.92, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dinitrophenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate is sourced from PubChem (CID 18381182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).