1,2,3,4,5-pentafluoro-6-[(4-methyl-2-nitrophenyl)methoxymethyl]benzene

C15H10F5NO3 — CID 155580354

IUPAC1,2,3,4,5-pentafluoro-6-[(4-methyl-2-nitrophenyl)methoxymethyl]benzene
SMILESCc1ccc(COCc2c(F)c(F)c(F)c(F)c2F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10F5NO3/c1-7-2-3-8(10(4-7)21(22)23)5-24-6-9-11(16)13(18)15(20)14(19)12(9)17/h2-4H,5-6H2,1H3
InChIKeyVLGYJYXFRVLJIH-UHFFFAOYSA-N
MW347.24 g/mol
LogP4.32
Rot. Bonds5

About 1,2,3,4,5-pentafluoro-6-[(4-methyl-2-nitrophenyl)methoxymethyl]benzene

1,2,3,4,5-pentafluoro-6-[(4-methyl-2-nitrophenyl)methoxymethyl]benzene (PubChem CID 155580354) has the molecular formula C15H10F5NO3 and a molecular weight of 347.24 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[(4-methyl-2-nitrophenyl)methoxymethyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[(4-methyl-2-nitrophenyl)methoxymethyl]benzene
PubChem CID155580354
Molecular FormulaC15H10F5NO3
Molecular Weight347.24 g/mol
Exact Mass347.06
IUPAC Name1,2,3,4,5-pentafluoro-6-[(4-methyl-2-nitrophenyl)methoxymethyl]benzene
SMILESCc1ccc(COCc2c(F)c(F)c(F)c(F)c2F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10F5NO3/c1-7-2-3-8(10(4-7)21(22)23)5-24-6-9-11(16)13(18)15(20)14(19)12(9)17/h2-4H,5-6H2,1H3
InChIKeyVLGYJYXFRVLJIH-UHFFFAOYSA-N
XLogP4.32
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-methyl-2-[(5-methyl-2-nitrophenyl)methoxymethyl]-1-nitrobenzene
CID 150905300
CID 89213889
CID 89213889
[fluorooxy-[(4-methyl-2-nitrophenyl)methyl]phosphoryl] hypofluorite
CID 174548246
N,N-dimethyl-1-(4-methyl-2-nitrophenyl)methanamine
CID 174777427
1,4-dimethyl-2-nitrobenzene;1,2,3,4,5-pentafluoro-6-methylbenzene
CID 90772529
4-methyl-1-(3-methylbut-2-enyl)-2-nitrobenzene
CID 11264197
2-[(4-bromo-2-nitrophenyl)methoxy]-1-fluoro-4-methylbenzene
CID 114382699
2-(4-methyl-2-nitrophenyl)acetonitrile
CID 24729525
2-(2,2-difluoropropoxymethyl)-4-methyl-1-nitrobenzene
CID 155580536
2-(chloromethyl)-1-[(4-chloro-2-nitrophenyl)methoxy]-4-methylbenzene
CID 63534736
2-fluoro-1-[(3-methylphenoxy)methyl]-3-nitrobenzene
CID 107348619
1-[(4-methylphenoxy)methyl]-2,4-dinitrobenzene
CID 66222024

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-[(4-methyl-2-nitrophenyl)methoxymethyl]benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-[(4-methyl-2-nitrophenyl)methoxymethyl]benzene (CID 155580354) is 1,2,3,4,5-pentafluoro-6-[(4-methyl-2-nitrophenyl)methoxymethyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[(4-methyl-2-nitrophenyl)methoxymethyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[(4-methyl-2-nitrophenyl)methoxymethyl]benzene is Cc1ccc(COCc2c(F)c(F)c(F)c(F)c2F)c([N+](=O)[O-])c1.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[(4-methyl-2-nitrophenyl)methoxymethyl]benzene?
The InChIKey is VLGYJYXFRVLJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F5NO3/c1-7-2-3-8(10(4-7)21(22)23)5-24-6-9-11(16)13(18)15(20)14(19)12(9)17/h2-4H,5-6H2,1H3.
What are the key properties of 1,2,3,4,5-pentafluoro-6-[(4-methyl-2-nitrophenyl)methoxymethyl]benzene?
1,2,3,4,5-pentafluoro-6-[(4-methyl-2-nitrophenyl)methoxymethyl]benzene has a molecular weight of 347.24 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-[(4-methyl-2-nitrophenyl)methoxymethyl]benzene is sourced from PubChem (CID 155580354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).