1-tert-butyl-3-(difluoromethyl)-2-nitrobenzene

C11H13F2NO2 — CID 69294606

IUPAC1-tert-butyl-3-(difluoromethyl)-2-nitrobenzene
SMILESCC(C)(C)c1cccc(C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C11H13F2NO2/c1-11(2,3)8-6-4-5-7(10(12)13)9(8)14(15)16/h4-6,10H,1-3H3
InChIKeyPYCRDUYIJQFAMP-UHFFFAOYSA-N
MW229.23 g/mol
LogP3.83
Rot. Bonds2

About 1-tert-butyl-3-(difluoromethyl)-2-nitrobenzene

1-tert-butyl-3-(difluoromethyl)-2-nitrobenzene (PubChem CID 69294606) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is 1-tert-butyl-3-(difluoromethyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-tert-butyl-3-(difluoromethyl)-2-nitrobenzene
PubChem CID69294606
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Name1-tert-butyl-3-(difluoromethyl)-2-nitrobenzene
SMILESCC(C)(C)c1cccc(C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C11H13F2NO2/c1-11(2,3)8-6-4-5-7(10(12)13)9(8)14(15)16/h4-6,10H,1-3H3
InChIKeyPYCRDUYIJQFAMP-UHFFFAOYSA-N
XLogP3.83
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

1-bromo-1-[3-(difluoromethyl)-2-nitrophenyl]propan-2-one
CID 134615852
fluoro 3-tert-butyl-2-nitrobenzenecarboperoxoate
CID 174719560
2-hydroxy-2-[2-nitro-3-(trifluoromethyl)phenyl]acetic acid
CID 131870521
1-(difluoromethyl)-2-fluoro-3-nitrobenzene
CID 46311780
2-chloro-1-(difluoromethyl)-3-nitrobenzene
CID 71239400
2-(difluoromethyl)-1-nitro-3-(trifluoromethyl)benzene
CID 46311753
1,2-dinitro-3-propan-2-ylbenzene
CID 14670542
[3-(difluoromethyl)-2-nitrophenyl]-pyridin-3-ylmethanone
CID 134621605
1-[2-amino-4-(difluoromethyl)-3-nitrophenyl]ethanone
CID 170996768
2-[3-(difluoromethyl)-2-fluorophenyl]-2-methylpropanoic acid
CID 165489781
2-nitro-3-(trifluoromethyl)benzenesulfonyl fluoride
CID 45274332
1,1-difluoro-2-(2-nitrophenyl)propan-2-ol
CID 80605364

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(difluoromethyl)-2-nitrobenzene?
The IUPAC name of 1-tert-butyl-3-(difluoromethyl)-2-nitrobenzene (CID 69294606) is 1-tert-butyl-3-(difluoromethyl)-2-nitrobenzene.
What is the SMILES notation for 1-tert-butyl-3-(difluoromethyl)-2-nitrobenzene?
The canonical SMILES for 1-tert-butyl-3-(difluoromethyl)-2-nitrobenzene is CC(C)(C)c1cccc(C(F)F)c1[N+](=O)[O-].
What is the InChIKey of 1-tert-butyl-3-(difluoromethyl)-2-nitrobenzene?
The InChIKey is PYCRDUYIJQFAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-11(2,3)8-6-4-5-7(10(12)13)9(8)14(15)16/h4-6,10H,1-3H3.
What are the key properties of 1-tert-butyl-3-(difluoromethyl)-2-nitrobenzene?
1-tert-butyl-3-(difluoromethyl)-2-nitrobenzene has a molecular weight of 229.23 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(difluoromethyl)-2-nitrobenzene is sourced from PubChem (CID 69294606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).