N-[5-methoxy-6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]formamide

C10H10F3NO2 — CID 143007857

IUPACN-[5-methoxy-6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]formamide
SMILESCOC1=CCC=C(NC=O)C=C1C(F)(F)F
InChIInChI=1S/C10H10F3NO2/c1-16-9-4-2-3-7(14-6-15)5-8(9)10(11,12)13/h3-6H,2H2,1H3,(H,14,15)
InChIKeyBBRMGUJIFSBYOD-UHFFFAOYSA-N
MW233.19 g/mol
LogP2.04
Rot. Bonds3

About N-[5-methoxy-6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]formamide

N-[5-methoxy-6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]formamide (PubChem CID 143007857) has the molecular formula C10H10F3NO2 and a molecular weight of 233.19 g/mol. Its IUPAC name is N-[5-methoxy-6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]formamide.

Molecular Properties

Compound NameN-[5-methoxy-6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]formamide
PubChem CID143007857
Molecular FormulaC10H10F3NO2
Molecular Weight233.19 g/mol
Exact Mass233.07
IUPAC NameN-[5-methoxy-6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]formamide
SMILESCOC1=CCC=C(NC=O)C=C1C(F)(F)F
InChIInChI=1S/C10H10F3NO2/c1-16-9-4-2-3-7(14-6-15)5-8(9)10(11,12)13/h3-6H,2H2,1H3,(H,14,15)
InChIKeyBBRMGUJIFSBYOD-UHFFFAOYSA-N
XLogP2.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-(difluoromethoxy)-N-methylcyclohepta-1,4,6-trien-1-amine
CID 134365783
N-[5-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]formamide
CID 143386396
N-[[7-methoxy-3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]formamide
CID 145542951
N-(4-methoxycyclohepta-1,3,5-trien-1-yl)formamide
CID 143165803
N-[(2E,4E)-5-(4-amino-2,7-dimethylcyclohepta-1,3,6-trien-1-yl)oxyhepta-2,4,6-trien-2-yl]formamide
CID 143307506

Frequently Asked Questions

What is the IUPAC name of N-[5-methoxy-6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]formamide?
The IUPAC name of N-[5-methoxy-6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]formamide (CID 143007857) is N-[5-methoxy-6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]formamide.
What is the SMILES notation for N-[5-methoxy-6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]formamide?
The canonical SMILES for N-[5-methoxy-6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]formamide is COC1=CCC=C(NC=O)C=C1C(F)(F)F.
What is the InChIKey of N-[5-methoxy-6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]formamide?
The InChIKey is BBRMGUJIFSBYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2/c1-16-9-4-2-3-7(14-6-15)5-8(9)10(11,12)13/h3-6H,2H2,1H3,(H,14,15).
What are the key properties of N-[5-methoxy-6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]formamide?
N-[5-methoxy-6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]formamide has a molecular weight of 233.19 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methoxy-6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]formamide is sourced from PubChem (CID 143007857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).