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

C12H8F7NO4 — CID 91703167

IUPAC(5-methyl-2-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCc1ccc([N+](=O)[O-])c(COC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H8F7NO4/c1-6-2-3-8(20(22)23)7(4-6)5-24-9(21)10(13,14)11(15,16)12(17,18)19/h2-4H,5H2,1H3
InChIKeyWKYGWBKSWHEMFW-UHFFFAOYSA-N
MW363.19 g/mol
LogP3.78
Rot. Bonds5

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

(5-methyl-2-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91703167) has the molecular formula C12H8F7NO4 and a molecular weight of 363.19 g/mol. Its IUPAC name is (5-methyl-2-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name(5-methyl-2-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91703167
Molecular FormulaC12H8F7NO4
Molecular Weight363.19 g/mol
Exact Mass363.03
IUPAC Name(5-methyl-2-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCc1ccc([N+](=O)[O-])c(COC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H8F7NO4/c1-6-2-3-8(20(22)23)7(4-6)5-24-9(21)10(13,14)11(15,16)12(17,18)19/h2-4H,5H2,1H3
InChIKeyWKYGWBKSWHEMFW-UHFFFAOYSA-N
XLogP3.78
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.19
LogP ≤ 53.78
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-fluoro-5-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91721513
(3-methoxy-4-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91703794
4-methyl-2-[(5-methyl-2-nitrophenyl)methoxymethyl]-1-nitrobenzene
CID 150905300
2-(2,2-difluoropropoxymethyl)-4-methyl-1-nitrobenzene
CID 155580536
(2,6-dinitrophenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
CID 18381182
(5-methyl-2-nitrophenyl)methyl N-(3-nitrophenyl)carbamate
CID 87975197
(2-chloro-5-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate
CID 91725558
methyl 2-bromo-3-(5-methyl-2-nitrophenyl)propanoate
CID 112557915
ethyl 2-chloro-3-(5-methyl-2-nitrophenyl)propanoate
CID 112557914
(3-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate
CID 91741061
(2,5-dimethylphenyl)methyl 2-nitrobenzoate
CID 2662210
trimethoxy-[(5-methyl-2-nitrophenyl)methyl]silane
CID 170560619

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of (5-methyl-2-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91703167) is (5-methyl-2-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for (5-methyl-2-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for (5-methyl-2-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate is Cc1ccc([N+](=O)[O-])c(COC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of (5-methyl-2-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is WKYGWBKSWHEMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F7NO4/c1-6-2-3-8(20(22)23)7(4-6)5-24-9(21)10(13,14)11(15,16)12(17,18)19/h2-4H,5H2,1H3.
What are the key properties of (5-methyl-2-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate?
(5-methyl-2-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 363.19 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91703167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).