1,3-difluoro-2-[[(3S)-4-methyl-1-nitropent-1-en-3-yl]oxymethyl]benzene

C13H15F2NO3 — CID 69195465

IUPAC1,3-difluoro-2-[[(3S)-4-methyl-1-nitropent-1-en-3-yl]oxymethyl]benzene
SMILESCC(C)[C@@H](C=C[N+](=O)[O-])OCc1c(F)cccc1F
InChIInChI=1S/C13H15F2NO3/c1-9(2)13(6-7-16(17)18)19-8-10-11(14)4-3-5-12(10)15/h3-7,9,13H,8H2,1-2H3/t13-/m1/s1
InChIKeyGAYILPUJUULKJL-CYBMUJFWSA-N
MW271.26 g/mol
LogP3.30
Rot. Bonds6

About 1,3-difluoro-2-[[(3S)-4-methyl-1-nitropent-1-en-3-yl]oxymethyl]benzene

1,3-difluoro-2-[[(3S)-4-methyl-1-nitropent-1-en-3-yl]oxymethyl]benzene (PubChem CID 69195465) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is 1,3-difluoro-2-[[(3S)-4-methyl-1-nitropent-1-en-3-yl]oxymethyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-2-[[(3S)-4-methyl-1-nitropent-1-en-3-yl]oxymethyl]benzene
PubChem CID69195465
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name1,3-difluoro-2-[[(3S)-4-methyl-1-nitropent-1-en-3-yl]oxymethyl]benzene
SMILESCC(C)[C@@H](C=C[N+](=O)[O-])OCc1c(F)cccc1F
InChIInChI=1S/C13H15F2NO3/c1-9(2)13(6-7-16(17)18)19-8-10-11(14)4-3-5-12(10)15/h3-7,9,13H,8H2,1-2H3/t13-/m1/s1
InChIKeyGAYILPUJUULKJL-CYBMUJFWSA-N
XLogP3.30
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-[[(3S)-4-methyl-1-nitropent-1-en-3-yl]oxymethyl]benzene?
The IUPAC name of 1,3-difluoro-2-[[(3S)-4-methyl-1-nitropent-1-en-3-yl]oxymethyl]benzene (CID 69195465) is 1,3-difluoro-2-[[(3S)-4-methyl-1-nitropent-1-en-3-yl]oxymethyl]benzene.
What is the SMILES notation for 1,3-difluoro-2-[[(3S)-4-methyl-1-nitropent-1-en-3-yl]oxymethyl]benzene?
The canonical SMILES for 1,3-difluoro-2-[[(3S)-4-methyl-1-nitropent-1-en-3-yl]oxymethyl]benzene is CC(C)[C@@H](C=C[N+](=O)[O-])OCc1c(F)cccc1F.
What is the InChIKey of 1,3-difluoro-2-[[(3S)-4-methyl-1-nitropent-1-en-3-yl]oxymethyl]benzene?
The InChIKey is GAYILPUJUULKJL-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-9(2)13(6-7-16(17)18)19-8-10-11(14)4-3-5-12(10)15/h3-7,9,13H,8H2,1-2H3/t13-/m1/s1.
What are the key properties of 1,3-difluoro-2-[[(3S)-4-methyl-1-nitropent-1-en-3-yl]oxymethyl]benzene?
1,3-difluoro-2-[[(3S)-4-methyl-1-nitropent-1-en-3-yl]oxymethyl]benzene has a molecular weight of 271.26 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-[[(3S)-4-methyl-1-nitropent-1-en-3-yl]oxymethyl]benzene is sourced from PubChem (CID 69195465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).