1-[2-(fluoromethyl)-3,3-dimethylbutyl]-4-nitrobenzene

C13H18FNO2 — CID 59667970

IUPAC1-[2-(fluoromethyl)-3,3-dimethylbutyl]-4-nitrobenzene
SMILESCC(C)(C)C(CF)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18FNO2/c1-13(2,3)11(9-14)8-10-4-6-12(7-5-10)15(16)17/h4-7,11H,8-9H2,1-3H3
InChIKeyBSTGTRURXWKALY-UHFFFAOYSA-N
MW239.29 g/mol
LogP3.77
Rot. Bonds4

About 1-[2-(fluoromethyl)-3,3-dimethylbutyl]-4-nitrobenzene

1-[2-(fluoromethyl)-3,3-dimethylbutyl]-4-nitrobenzene (PubChem CID 59667970) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 1-[2-(fluoromethyl)-3,3-dimethylbutyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[2-(fluoromethyl)-3,3-dimethylbutyl]-4-nitrobenzene
PubChem CID59667970
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name1-[2-(fluoromethyl)-3,3-dimethylbutyl]-4-nitrobenzene
SMILESCC(C)(C)C(CF)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18FNO2/c1-13(2,3)11(9-14)8-10-4-6-12(7-5-10)15(16)17/h4-7,11H,8-9H2,1-3H3
InChIKeyBSTGTRURXWKALY-UHFFFAOYSA-N
XLogP3.77
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 53.77
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

4-Nitro-1,1'-biphenyl
CID 7114
4-Nitrotoluene
CID 7473
4-Nitro-o-xylene
CID 7440
4,4'-Dinitro-1,1'-biphenyl
CID 15216
2-Nitrobiphenyl
CID 6829
4-Nitro-m-xylene
CID 6991
4-Nitrostilbene
CID 639659
1,2-Bis(4-nitrophenyl)ethane
CID 69776
4-Amino-4'-nitrobiphenyl
CID 14593
4-Iodo-4'-nitro-1,1'-biphenyl
CID 120142
Tris(4-nitrophenyl)methane
CID 223402
4-Ethylnitrobenzene
CID 7480

Frequently Asked Questions

What is the IUPAC name of 1-[2-(fluoromethyl)-3,3-dimethylbutyl]-4-nitrobenzene?
The IUPAC name of 1-[2-(fluoromethyl)-3,3-dimethylbutyl]-4-nitrobenzene (CID 59667970) is 1-[2-(fluoromethyl)-3,3-dimethylbutyl]-4-nitrobenzene.
What is the SMILES notation for 1-[2-(fluoromethyl)-3,3-dimethylbutyl]-4-nitrobenzene?
The canonical SMILES for 1-[2-(fluoromethyl)-3,3-dimethylbutyl]-4-nitrobenzene is CC(C)(C)C(CF)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-(fluoromethyl)-3,3-dimethylbutyl]-4-nitrobenzene?
The InChIKey is BSTGTRURXWKALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-13(2,3)11(9-14)8-10-4-6-12(7-5-10)15(16)17/h4-7,11H,8-9H2,1-3H3.
What are the key properties of 1-[2-(fluoromethyl)-3,3-dimethylbutyl]-4-nitrobenzene?
1-[2-(fluoromethyl)-3,3-dimethylbutyl]-4-nitrobenzene has a molecular weight of 239.29 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(fluoromethyl)-3,3-dimethylbutyl]-4-nitrobenzene is sourced from PubChem (CID 59667970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).