N-[[3,6-bis(trifluoromethyl)cyclohepta-1,3,4,6-tetraen-1-yl]methyl]formamide

C11H7F6NO — CID 142892441

IUPACN-[[3,6-bis(trifluoromethyl)cyclohepta-1,3,4,6-tetraen-1-yl]methyl]formamide
SMILESO=CNCC1=CC(C(F)(F)F)=C=CC(C(F)(F)F)=C1
InChIInChI=1S/C11H7F6NO/c12-10(13,14)8-1-2-9(11(15,16)17)4-7(3-8)5-18-6-19/h1,3-4,6H,5H2,(H,18,19)
InChIKeyQHTUEQROIKHDMX-UHFFFAOYSA-N
MW283.17 g/mol
LogP2.80
Rot. Bonds3

About N-[[3,6-bis(trifluoromethyl)cyclohepta-1,3,4,6-tetraen-1-yl]methyl]formamide

N-[[3,6-bis(trifluoromethyl)cyclohepta-1,3,4,6-tetraen-1-yl]methyl]formamide (PubChem CID 142892441) has the molecular formula C11H7F6NO and a molecular weight of 283.17 g/mol. Its IUPAC name is N-[[3,6-bis(trifluoromethyl)cyclohepta-1,3,4,6-tetraen-1-yl]methyl]formamide.

Molecular Properties

Compound NameN-[[3,6-bis(trifluoromethyl)cyclohepta-1,3,4,6-tetraen-1-yl]methyl]formamide
PubChem CID142892441
Molecular FormulaC11H7F6NO
Molecular Weight283.17 g/mol
Exact Mass283.04
IUPAC NameN-[[3,6-bis(trifluoromethyl)cyclohepta-1,3,4,6-tetraen-1-yl]methyl]formamide
SMILESO=CNCC1=CC(C(F)(F)F)=C=CC(C(F)(F)F)=C1
InChIInChI=1S/C11H7F6NO/c12-10(13,14)8-1-2-9(11(15,16)17)4-7(3-8)5-18-6-19/h1,3-4,6H,5H2,(H,18,19)
InChIKeyQHTUEQROIKHDMX-UHFFFAOYSA-N
XLogP2.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(2E,4Z)-3,5-difluoro-4-(trifluoromethyl)hepta-2,4-dienyl]formamide
CID 89214983
N-(2-ethylidene-5-fluorohexa-3,5-dienyl)formamide
CID 123556775
N-[(4-fluorocyclohepta-1,3,5-trien-1-yl)methyl]formamide
CID 126690292
N-[(2E,3Z)-2-butylidene-5-(trifluoromethyl)hexa-3,5-dienyl]formamide
CID 170060818
N-[(2E,4Z)-3-(trifluoromethyl)hexa-2,4-dienyl]formamide
CID 142104797
N-[[4-(trifluoromethyl)cyclohepta-2,4,6-trien-1-yl]methyl]formamide
CID 142217537
N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]formamide
CID 142801507
N-[[3,4-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]formamide
CID 142892422
N-[(E)-5,5,5-trifluoro-4-methyl-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]pent-2-enyl]formamide
CID 143094181
N-[(5-fluorocyclohepta-1,3,5-trien-1-yl)methyl]formamide
CID 143389094
N-[[6-(difluoromethyl)-5-fluorocyclohepta-1,4,6-trien-1-yl]methyl]formamide
CID 143683177
N-[(2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]formamide
CID 143836467

Frequently Asked Questions

What is the IUPAC name of N-[[3,6-bis(trifluoromethyl)cyclohepta-1,3,4,6-tetraen-1-yl]methyl]formamide?
The IUPAC name of N-[[3,6-bis(trifluoromethyl)cyclohepta-1,3,4,6-tetraen-1-yl]methyl]formamide (CID 142892441) is N-[[3,6-bis(trifluoromethyl)cyclohepta-1,3,4,6-tetraen-1-yl]methyl]formamide.
What is the SMILES notation for N-[[3,6-bis(trifluoromethyl)cyclohepta-1,3,4,6-tetraen-1-yl]methyl]formamide?
The canonical SMILES for N-[[3,6-bis(trifluoromethyl)cyclohepta-1,3,4,6-tetraen-1-yl]methyl]formamide is O=CNCC1=CC(C(F)(F)F)=C=CC(C(F)(F)F)=C1.
What is the InChIKey of N-[[3,6-bis(trifluoromethyl)cyclohepta-1,3,4,6-tetraen-1-yl]methyl]formamide?
The InChIKey is QHTUEQROIKHDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F6NO/c12-10(13,14)8-1-2-9(11(15,16)17)4-7(3-8)5-18-6-19/h1,3-4,6H,5H2,(H,18,19).
What are the key properties of N-[[3,6-bis(trifluoromethyl)cyclohepta-1,3,4,6-tetraen-1-yl]methyl]formamide?
N-[[3,6-bis(trifluoromethyl)cyclohepta-1,3,4,6-tetraen-1-yl]methyl]formamide has a molecular weight of 283.17 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,6-bis(trifluoromethyl)cyclohepta-1,3,4,6-tetraen-1-yl]methyl]formamide is sourced from PubChem (CID 142892441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).