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

C14H17F2NO3 — CID 69198628

IUPAC1,2-difluoro-3-[[(E,3S,4S)-4-methyl-1-nitrohex-1-en-3-yl]oxymethyl]benzene
SMILESCC[C@H](C)[C@@H](/C=C/[N+](=O)[O-])OCc1cccc(F)c1F
InChIInChI=1S/C14H17F2NO3/c1-3-10(2)13(7-8-17(18)19)20-9-11-5-4-6-12(15)14(11)16/h4-8,10,13H,3,9H2,1-2H3/b8-7+/t10-,13+/m0/s1
InChIKeyPAUHGRMHPXIHTP-YGSRZLQPSA-N
MW285.29 g/mol
LogP3.69
Rot. Bonds7

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

1,2-difluoro-3-[[(E,3S,4S)-4-methyl-1-nitrohex-1-en-3-yl]oxymethyl]benzene (PubChem CID 69198628) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is 1,2-difluoro-3-[[(E,3S,4S)-4-methyl-1-nitrohex-1-en-3-yl]oxymethyl]benzene.

Molecular Properties

Compound Name1,2-difluoro-3-[[(E,3S,4S)-4-methyl-1-nitrohex-1-en-3-yl]oxymethyl]benzene
PubChem CID69198628
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Name1,2-difluoro-3-[[(E,3S,4S)-4-methyl-1-nitrohex-1-en-3-yl]oxymethyl]benzene
SMILESCC[C@H](C)[C@@H](/C=C/[N+](=O)[O-])OCc1cccc(F)c1F
InChIInChI=1S/C14H17F2NO3/c1-3-10(2)13(7-8-17(18)19)20-9-11-5-4-6-12(15)14(11)16/h4-8,10,13H,3,9H2,1-2H3/b8-7+/t10-,13+/m0/s1
InChIKeyPAUHGRMHPXIHTP-YGSRZLQPSA-N
XLogP3.69
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 53.69
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 1,2-difluoro-3-[[(E,3S,4S)-4-methyl-1-nitrohex-1-en-3-yl]oxymethyl]benzene?
The IUPAC name of 1,2-difluoro-3-[[(E,3S,4S)-4-methyl-1-nitrohex-1-en-3-yl]oxymethyl]benzene (CID 69198628) is 1,2-difluoro-3-[[(E,3S,4S)-4-methyl-1-nitrohex-1-en-3-yl]oxymethyl]benzene.
What is the SMILES notation for 1,2-difluoro-3-[[(E,3S,4S)-4-methyl-1-nitrohex-1-en-3-yl]oxymethyl]benzene?
The canonical SMILES for 1,2-difluoro-3-[[(E,3S,4S)-4-methyl-1-nitrohex-1-en-3-yl]oxymethyl]benzene is CC[C@H](C)[C@@H](/C=C/[N+](=O)[O-])OCc1cccc(F)c1F.
What is the InChIKey of 1,2-difluoro-3-[[(E,3S,4S)-4-methyl-1-nitrohex-1-en-3-yl]oxymethyl]benzene?
The InChIKey is PAUHGRMHPXIHTP-YGSRZLQPSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-3-10(2)13(7-8-17(18)19)20-9-11-5-4-6-12(15)14(11)16/h4-8,10,13H,3,9H2,1-2H3/b8-7+/t10-,13+/m0/s1.
What are the key properties of 1,2-difluoro-3-[[(E,3S,4S)-4-methyl-1-nitrohex-1-en-3-yl]oxymethyl]benzene?
1,2-difluoro-3-[[(E,3S,4S)-4-methyl-1-nitrohex-1-en-3-yl]oxymethyl]benzene has a molecular weight of 285.29 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-3-[[(E,3S,4S)-4-methyl-1-nitrohex-1-en-3-yl]oxymethyl]benzene is sourced from PubChem (CID 69198628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).