1-[(2,2-difluoro-3-methylbut-3-enoxy)methyl]-4,5-dimethyl-2-nitrobenzene

C14H17F2NO3 — CID 155581543

IUPAC1-[(2,2-difluoro-3-methylbut-3-enoxy)methyl]-4,5-dimethyl-2-nitrobenzene
SMILESC=C(C)C(F)(F)COCc1cc(C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17F2NO3/c1-9(2)14(15,16)8-20-7-12-5-10(3)11(4)6-13(12)17(18)19/h5-6H,1,7-8H2,2-4H3
InChIKeyFRKWYSFEOXOEIV-UHFFFAOYSA-N
MW285.29 g/mol
LogP3.94
Rot. Bonds6

About 1-[(2,2-difluoro-3-methylbut-3-enoxy)methyl]-4,5-dimethyl-2-nitrobenzene

1-[(2,2-difluoro-3-methylbut-3-enoxy)methyl]-4,5-dimethyl-2-nitrobenzene (PubChem CID 155581543) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is 1-[(2,2-difluoro-3-methylbut-3-enoxy)methyl]-4,5-dimethyl-2-nitrobenzene.

Molecular Properties

Compound Name1-[(2,2-difluoro-3-methylbut-3-enoxy)methyl]-4,5-dimethyl-2-nitrobenzene
PubChem CID155581543
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Name1-[(2,2-difluoro-3-methylbut-3-enoxy)methyl]-4,5-dimethyl-2-nitrobenzene
SMILESC=C(C)C(F)(F)COCc1cc(C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17F2NO3/c1-9(2)14(15,16)8-20-7-12-5-10(3)11(4)6-13(12)17(18)19/h5-6H,1,7-8H2,2-4H3
InChIKeyFRKWYSFEOXOEIV-UHFFFAOYSA-N
XLogP3.94
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(2,2-difluoro-3-methylbut-3-enoxy)methyl]-4,5-dimethyl-2-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-dimethyl-4-nitro-5-(2,2,2-trifluoroethoxymethyl)benzene
CID 155581608
2-(2,2-difluoropropoxymethyl)-4-methyl-1-nitrobenzene
CID 155580536
(5-methoxy-4-methyl-2-nitrophenyl)methyl propanoate
CID 59710826
[4-methyl-2-nitro-5-(trifluoromethyl)phenyl]methanol
CID 131328443
CID 150407142
CID 150407142
3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-3-methylbutan-2-one
CID 59707797
4-methyl-2-[(5-methyl-2-nitrophenyl)methoxymethyl]-1-nitrobenzene
CID 150905300
[2-methyl-1-[4-methyl-2-nitro-5-(trifluoromethyl)phenyl]propan-2-yl] carbamate
CID 150923169
(4,5-dimethyl-2-nitrophenyl)methyl imidazole-1-carboxylate
CID 121346824
1-(2,5-dimethyl-4-nitrophenyl)-N-methoxymethanamine
CID 129053737
[2-nitro-4-(trifluoromethyl)phenyl]methyl acetate
CID 68825906
1-(4,5-dimethyl-2-nitrophenyl)ethanone
CID 18739842

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluoro-3-methylbut-3-enoxy)methyl]-4,5-dimethyl-2-nitrobenzene?
The IUPAC name of 1-[(2,2-difluoro-3-methylbut-3-enoxy)methyl]-4,5-dimethyl-2-nitrobenzene (CID 155581543) is 1-[(2,2-difluoro-3-methylbut-3-enoxy)methyl]-4,5-dimethyl-2-nitrobenzene.
What is the SMILES notation for 1-[(2,2-difluoro-3-methylbut-3-enoxy)methyl]-4,5-dimethyl-2-nitrobenzene?
The canonical SMILES for 1-[(2,2-difluoro-3-methylbut-3-enoxy)methyl]-4,5-dimethyl-2-nitrobenzene is C=C(C)C(F)(F)COCc1cc(C)c(C)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(2,2-difluoro-3-methylbut-3-enoxy)methyl]-4,5-dimethyl-2-nitrobenzene?
The InChIKey is FRKWYSFEOXOEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-9(2)14(15,16)8-20-7-12-5-10(3)11(4)6-13(12)17(18)19/h5-6H,1,7-8H2,2-4H3.
What are the key properties of 1-[(2,2-difluoro-3-methylbut-3-enoxy)methyl]-4,5-dimethyl-2-nitrobenzene?
1-[(2,2-difluoro-3-methylbut-3-enoxy)methyl]-4,5-dimethyl-2-nitrobenzene has a molecular weight of 285.29 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-difluoro-3-methylbut-3-enoxy)methyl]-4,5-dimethyl-2-nitrobenzene is sourced from PubChem (CID 155581543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).