N-[5-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]formamide

C9H8F3NO2 — CID 143386396

IUPACN-[5-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]formamide
SMILESO=CNC1=CC=CC(OC(F)(F)F)C=C1
InChIInChI=1S/C9H8F3NO2/c10-9(11,12)15-8-3-1-2-7(4-5-8)13-6-14/h1-6,8H,(H,13,14)
InChIKeyBSFIHHDTQIVRFJ-UHFFFAOYSA-N
MW219.16 g/mol
LogP1.65
Rot. Bonds3

About N-[5-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]formamide

N-[5-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]formamide (PubChem CID 143386396) has the molecular formula C9H8F3NO2 and a molecular weight of 219.16 g/mol. Its IUPAC name is N-[5-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]formamide.

Molecular Properties

Compound NameN-[5-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]formamide
PubChem CID143386396
Molecular FormulaC9H8F3NO2
Molecular Weight219.16 g/mol
Exact Mass219.05
IUPAC NameN-[5-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]formamide
SMILESO=CNC1=CC=CC(OC(F)(F)F)C=C1
InChIInChI=1S/C9H8F3NO2/c10-9(11,12)15-8-3-1-2-7(4-5-8)13-6-14/h1-6,8H,(H,13,14)
InChIKeyBSFIHHDTQIVRFJ-UHFFFAOYSA-N
XLogP1.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.16
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]formamide?
The IUPAC name of N-[5-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]formamide (CID 143386396) is N-[5-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]formamide.
What is the SMILES notation for N-[5-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]formamide?
The canonical SMILES for N-[5-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]formamide is O=CNC1=CC=CC(OC(F)(F)F)C=C1.
What is the InChIKey of N-[5-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]formamide?
The InChIKey is BSFIHHDTQIVRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2/c10-9(11,12)15-8-3-1-2-7(4-5-8)13-6-14/h1-6,8H,(H,13,14).
What are the key properties of N-[5-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]formamide?
N-[5-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]formamide has a molecular weight of 219.16 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]formamide is sourced from PubChem (CID 143386396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).