1-(difluoromethoxy)-4-(2-nitroethyl)benzene;dimethyl propanedioate

C14H17F2NO7 — CID 144851527

IUPAC1-(difluoromethoxy)-4-(2-nitroethyl)benzene;dimethyl propanedioate
SMILESCOC(=O)CC(=O)OC.O=[N+]([O-])CCc1ccc(OC(F)F)cc1
InChIInChI=1S/C9H9F2NO3.C5H8O4/c10-9(11)15-8-3-1-7(2-4-8)5-6-12(13)14;1-8-4(6)3-5(7)9-2/h1-4,9H,5-6H2;3H2,1-2H3
InChIKeyJJKGVBRVCHELEL-UHFFFAOYSA-N
MW349.29 g/mol
LogP1.83
Rot. Bonds7

About 1-(difluoromethoxy)-4-(2-nitroethyl)benzene;dimethyl propanedioate

1-(difluoromethoxy)-4-(2-nitroethyl)benzene;dimethyl propanedioate (PubChem CID 144851527) has the molecular formula C14H17F2NO7 and a molecular weight of 349.29 g/mol. Its IUPAC name is 1-(difluoromethoxy)-4-(2-nitroethyl)benzene;dimethyl propanedioate.

Molecular Properties

Compound Name1-(difluoromethoxy)-4-(2-nitroethyl)benzene;dimethyl propanedioate
PubChem CID144851527
Molecular FormulaC14H17F2NO7
Molecular Weight349.29 g/mol
Exact Mass349.10
IUPAC Name1-(difluoromethoxy)-4-(2-nitroethyl)benzene;dimethyl propanedioate
SMILESCOC(=O)CC(=O)OC.O=[N+]([O-])CCc1ccc(OC(F)F)cc1
InChIInChI=1S/C9H9F2NO3.C5H8O4/c10-9(11)15-8-3-1-7(2-4-8)5-6-12(13)14;1-8-4(6)3-5(7)9-2/h1-4,9H,5-6H2;3H2,1-2H3
InChIKeyJJKGVBRVCHELEL-UHFFFAOYSA-N
XLogP1.83
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

1-(difluoromethoxy)-4-[2-(4-methoxyphenyl)ethyl]benzene
CID 19436013
methyl 4-[4-(difluoromethoxy)phenyl]-2-hydroxy-2-methylbutanoate
CID 55048145
dimethyl 2-[1-[4-(difluoromethoxy)phenyl]-2-nitroethyl]propanedioate
CID 126669101
methyl 3-[2-[4-(difluoromethoxy)phenyl]ethylcarbamoyl]-5-nitrobenzoate
CID 9112906
2-[4-(difluoromethoxy)phenyl]ethanol;ethane
CID 142357995
(2S)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-methylbutanamide
CID 94018114
N-[[4-(difluoromethoxy)phenyl]methyl]acetamide
CID 51072984
[(2S)-3-[4-(difluoromethoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium
CID 2341976
methyl 2-[[2-[4-(difluoromethoxy)phenyl]acetyl]-propan-2-ylamino]acetate
CID 78884783
N-[4-(difluoromethoxy)phenyl]-2-(4-nitrophenyl)acetamide
CID 9405238
2-amino-N-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-methoxypropanamide
CID 81088412
(2S,3S)-2-amino-N-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-methylpentanamide
CID 61259364

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)-4-(2-nitroethyl)benzene;dimethyl propanedioate?
The IUPAC name of 1-(difluoromethoxy)-4-(2-nitroethyl)benzene;dimethyl propanedioate (CID 144851527) is 1-(difluoromethoxy)-4-(2-nitroethyl)benzene;dimethyl propanedioate.
What is the SMILES notation for 1-(difluoromethoxy)-4-(2-nitroethyl)benzene;dimethyl propanedioate?
The canonical SMILES for 1-(difluoromethoxy)-4-(2-nitroethyl)benzene;dimethyl propanedioate is COC(=O)CC(=O)OC.O=[N+]([O-])CCc1ccc(OC(F)F)cc1.
What is the InChIKey of 1-(difluoromethoxy)-4-(2-nitroethyl)benzene;dimethyl propanedioate?
The InChIKey is JJKGVBRVCHELEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO3.C5H8O4/c10-9(11)15-8-3-1-7(2-4-8)5-6-12(13)14;1-8-4(6)3-5(7)9-2/h1-4,9H,5-6H2;3H2,1-2H3.
What are the key properties of 1-(difluoromethoxy)-4-(2-nitroethyl)benzene;dimethyl propanedioate?
1-(difluoromethoxy)-4-(2-nitroethyl)benzene;dimethyl propanedioate has a molecular weight of 349.29 g/mol, XLogP of 1.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)-4-(2-nitroethyl)benzene;dimethyl propanedioate is sourced from PubChem (CID 144851527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).