1-methyl-4-nitro-3-(trifluoromethyl)cyclohepta-1,3,5-triene

C9H8F3NO2 — CID 162571887

IUPAC1-methyl-4-nitro-3-(trifluoromethyl)cyclohepta-1,3,5-triene
SMILESCC1=CC(C(F)(F)F)=C([N+](=O)[O-])C=CC1
InChIInChI=1S/C9H8F3NO2/c1-6-3-2-4-8(13(14)15)7(5-6)9(10,11)12/h2,4-5H,3H2,1H3
InChIKeyKCIHIUCTIJDHNB-UHFFFAOYSA-N
MW219.16 g/mol
LogP2.99
Rot. Bonds1

About 1-methyl-4-nitro-3-(trifluoromethyl)cyclohepta-1,3,5-triene

1-methyl-4-nitro-3-(trifluoromethyl)cyclohepta-1,3,5-triene (PubChem CID 162571887) has the molecular formula C9H8F3NO2 and a molecular weight of 219.16 g/mol. Its IUPAC name is 1-methyl-4-nitro-3-(trifluoromethyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-methyl-4-nitro-3-(trifluoromethyl)cyclohepta-1,3,5-triene
PubChem CID162571887
Molecular FormulaC9H8F3NO2
Molecular Weight219.16 g/mol
Exact Mass219.05
IUPAC Name1-methyl-4-nitro-3-(trifluoromethyl)cyclohepta-1,3,5-triene
SMILESCC1=CC(C(F)(F)F)=C([N+](=O)[O-])C=CC1
InChIInChI=1S/C9H8F3NO2/c1-6-3-2-4-8(13(14)15)7(5-6)9(10,11)12/h2,4-5H,3H2,1H3
InChIKeyKCIHIUCTIJDHNB-UHFFFAOYSA-N
XLogP2.99
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.16
LogP ≤ 52.99
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-chloro-1-methyl-3-nitrocyclohepta-1,3,5-triene
CID 143291046
1-methyl-3-nitrocyclopenta-1,3-diene
CID 59035933
4-nitro-6-(trifluoromethyl)-1H-carbazole
CID 154020776
[2-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]thallium
CID 19796823
3-methyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene
CID 89379470
1-fluoro-2-methyl-3-nitro-5-(trifluoromethyl)benzene
CID 171030388
[4-methyl-2-nitro-5-(trifluoromethyl)phenyl]methanol
CID 131328443
1-chloro-4-methyl-2-nitro-5-(trifluoromethyl)benzene
CID 91757389
1-iodo-2-methyl-3-nitro-5-(trifluoromethyl)benzene
CID 171016234
2,3-dimethyl-1-nitro-4-(trifluoromethyl)benzene
CID 119006674
1-methyl-5-nitrocyclohepta-1,3,5-triene
CID 142233466
6-(3,4-dimethylcyclopenta-2,4-dien-1-ylidene)-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 137159213

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-3-(trifluoromethyl)cyclohepta-1,3,5-triene?
The IUPAC name of 1-methyl-4-nitro-3-(trifluoromethyl)cyclohepta-1,3,5-triene (CID 162571887) is 1-methyl-4-nitro-3-(trifluoromethyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 1-methyl-4-nitro-3-(trifluoromethyl)cyclohepta-1,3,5-triene?
The canonical SMILES for 1-methyl-4-nitro-3-(trifluoromethyl)cyclohepta-1,3,5-triene is CC1=CC(C(F)(F)F)=C([N+](=O)[O-])C=CC1.
What is the InChIKey of 1-methyl-4-nitro-3-(trifluoromethyl)cyclohepta-1,3,5-triene?
The InChIKey is KCIHIUCTIJDHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2/c1-6-3-2-4-8(13(14)15)7(5-6)9(10,11)12/h2,4-5H,3H2,1H3.
What are the key properties of 1-methyl-4-nitro-3-(trifluoromethyl)cyclohepta-1,3,5-triene?
1-methyl-4-nitro-3-(trifluoromethyl)cyclohepta-1,3,5-triene has a molecular weight of 219.16 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-3-(trifluoromethyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 162571887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).