(2-fluoro-5-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate

C11H5F8NO4 — CID 91721513

IUPAC(2-fluoro-5-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OCc1cc([N+](=O)[O-])ccc1F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H5F8NO4/c12-7-2-1-6(20(22)23)3-5(7)4-24-8(21)9(13,14)10(15,16)11(17,18)19/h1-3H,4H2
InChIKeyNQNKCIJPYSMAQY-UHFFFAOYSA-N
MW367.15 g/mol
LogP3.61
Rot. Bonds5

About (2-fluoro-5-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate

(2-fluoro-5-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91721513) has the molecular formula C11H5F8NO4 and a molecular weight of 367.15 g/mol. Its IUPAC name is (2-fluoro-5-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name(2-fluoro-5-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91721513
Molecular FormulaC11H5F8NO4
Molecular Weight367.15 g/mol
Exact Mass367.01
IUPAC Name(2-fluoro-5-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OCc1cc([N+](=O)[O-])ccc1F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H5F8NO4/c12-7-2-1-6(20(22)23)3-5(7)4-24-8(21)9(13,14)10(15,16)11(17,18)19/h1-3H,4H2
InChIKeyNQNKCIJPYSMAQY-UHFFFAOYSA-N
XLogP3.61
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.15
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2-chloro-5-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate
CID 91725558
(5-methyl-2-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91703167
1-O-ethyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate
CID 91702423
(2,5-difluorophenyl)methyl 2,2,3,3,3-pentafluoropropanoate
CID 91713003
1-O-ethyl 5-O-[(2-fluoro-5-nitrophenyl)methyl] pentanedioate
CID 91718301
(2,6-dinitrophenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
CID 18381182
1-O-butyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate
CID 91702626
4-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-hexyl butanedioate
CID 91702628
5-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-undecyl pentanedioate
CID 91708212
CID 90126367
CID 90126367
2-chloro-3-(2-fluoro-5-nitrophenyl)propanamide
CID 104513116
tert-butyl 2-[(2-fluoro-5-nitrophenyl)methyl]-3-oxobutanoate
CID 155487649

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-5-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of (2-fluoro-5-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91721513) is (2-fluoro-5-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for (2-fluoro-5-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for (2-fluoro-5-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(OCc1cc([N+](=O)[O-])ccc1F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2-fluoro-5-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is NQNKCIJPYSMAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F8NO4/c12-7-2-1-6(20(22)23)3-5(7)4-24-8(21)9(13,14)10(15,16)11(17,18)19/h1-3H,4H2.
What are the key properties of (2-fluoro-5-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate?
(2-fluoro-5-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 367.15 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-5-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91721513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).