N-[[5-(1,1-difluoroethyl)-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]formamide

C11H12F5NO — CID 162602089

IUPACN-[[5-(1,1-difluoroethyl)-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]formamide
SMILESCC(F)(F)C1=CC(C(F)(F)F)=CC(CNC=O)C1
InChIInChI=1S/C11H12F5NO/c1-10(12,13)8-2-7(5-17-6-18)3-9(4-8)11(14,15)16/h3-4,6-7H,2,5H2,1H3,(H,17,18)
InChIKeyCHHBQXPRCZGUFH-UHFFFAOYSA-N
MW269.21 g/mol
LogP2.82
Rot. Bonds4

About N-[[5-(1,1-difluoroethyl)-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]formamide

N-[[5-(1,1-difluoroethyl)-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]formamide (PubChem CID 162602089) has the molecular formula C11H12F5NO and a molecular weight of 269.21 g/mol. Its IUPAC name is N-[[5-(1,1-difluoroethyl)-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]formamide.

Molecular Properties

Compound NameN-[[5-(1,1-difluoroethyl)-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]formamide
PubChem CID162602089
Molecular FormulaC11H12F5NO
Molecular Weight269.21 g/mol
Exact Mass269.08
IUPAC NameN-[[5-(1,1-difluoroethyl)-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]formamide
SMILESCC(F)(F)C1=CC(C(F)(F)F)=CC(CNC=O)C1
InChIInChI=1S/C11H12F5NO/c1-10(12,13)8-2-7(5-17-6-18)3-9(4-8)11(14,15)16/h3-4,6-7H,2,5H2,1H3,(H,17,18)
InChIKeyCHHBQXPRCZGUFH-UHFFFAOYSA-N
XLogP2.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(1,1-difluoroethyl)-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]formamide?
The IUPAC name of N-[[5-(1,1-difluoroethyl)-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]formamide (CID 162602089) is N-[[5-(1,1-difluoroethyl)-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]formamide.
What is the SMILES notation for N-[[5-(1,1-difluoroethyl)-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]formamide?
The canonical SMILES for N-[[5-(1,1-difluoroethyl)-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]formamide is CC(F)(F)C1=CC(C(F)(F)F)=CC(CNC=O)C1.
What is the InChIKey of N-[[5-(1,1-difluoroethyl)-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]formamide?
The InChIKey is CHHBQXPRCZGUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F5NO/c1-10(12,13)8-2-7(5-17-6-18)3-9(4-8)11(14,15)16/h3-4,6-7H,2,5H2,1H3,(H,17,18).
What are the key properties of N-[[5-(1,1-difluoroethyl)-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]formamide?
N-[[5-(1,1-difluoroethyl)-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]formamide has a molecular weight of 269.21 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,1-difluoroethyl)-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]formamide is sourced from PubChem (CID 162602089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).