(2,3,4,5,6-pentafluorophenyl)methyl 2-methyl-3-nitrobenzoate

C15H8F5NO4 — CID 8710084

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCc2c(F)c(F)c(F)c(F)c2F)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H8F5NO4/c1-6-7(3-2-4-9(6)21(23)24)15(22)25-5-8-10(16)12(18)14(20)13(19)11(8)17/h2-4H,5H2,1H3
InChIKeyKYOAONSARPVNFV-UHFFFAOYSA-N
MW361.22 g/mol
LogP3.96
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl)methyl 2-methyl-3-nitrobenzoate

(2,3,4,5,6-pentafluorophenyl)methyl 2-methyl-3-nitrobenzoate (PubChem CID 8710084) has the molecular formula C15H8F5NO4 and a molecular weight of 361.22 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl 2-methyl-3-nitrobenzoate
PubChem CID8710084
Molecular FormulaC15H8F5NO4
Molecular Weight361.22 g/mol
Exact Mass361.04
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCc2c(F)c(F)c(F)c(F)c2F)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H8F5NO4/c1-6-7(3-2-4-9(6)21(23)24)15(22)25-5-8-10(16)12(18)14(20)13(19)11(8)17/h2-4H,5H2,1H3
InChIKeyKYOAONSARPVNFV-UHFFFAOYSA-N
XLogP3.96
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-fluorophenyl)methyl 2-methyl-3-nitrobenzoate
CID 1263208
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
prop-2-enyl 2-methyl-3-nitrobenzoate
CID 54493532
(4-propan-2-ylphenyl)methyl 2-methyl-3-nitrobenzoate
CID 7795079
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-methyl-3-nitrobenzoate
CID 2403003
(2-phenoxyphenyl)methyl 2-methyl-3-nitrobenzoate
CID 7794848
benzyl 2-fluoro-3-nitrobenzoate
CID 169449001
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-methyl-3-nitrobenzoate
CID 32970671
[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564478
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7794851
(6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 2-methyl-3-nitrobenzoate
CID 7253884
2-(3-methylphenoxy)ethyl 2-methyl-3-nitrobenzoate
CID 2564217

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 2-methyl-3-nitrobenzoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 2-methyl-3-nitrobenzoate (CID 8710084) is (2,3,4,5,6-pentafluorophenyl)methyl 2-methyl-3-nitrobenzoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl 2-methyl-3-nitrobenzoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl 2-methyl-3-nitrobenzoate is Cc1c(C(=O)OCc2c(F)c(F)c(F)c(F)c2F)cccc1[N+](=O)[O-].
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl 2-methyl-3-nitrobenzoate?
The InChIKey is KYOAONSARPVNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F5NO4/c1-6-7(3-2-4-9(6)21(23)24)15(22)25-5-8-10(16)12(18)14(20)13(19)11(8)17/h2-4H,5H2,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl 2-methyl-3-nitrobenzoate?
(2,3,4,5,6-pentafluorophenyl)methyl 2-methyl-3-nitrobenzoate has a molecular weight of 361.22 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)methyl 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 8710084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).