N-[(2E,4Z)-3,5-difluoro-4-(trifluoromethyl)hepta-2,4-dienyl]formamide

C9H10F5NO — CID 89214983

IUPACN-[(2E,4Z)-3,5-difluoro-4-(trifluoromethyl)hepta-2,4-dienyl]formamide
SMILESCC/C(F)=C(C(\F)=C/CNC=O)/C(F)(F)F
InChIInChI=1S/C9H10F5NO/c1-2-6(10)8(9(12,13)14)7(11)3-4-15-5-16/h3,5H,2,4H2,1H3,(H,15,16)/b7-3+,8-6-
InChIKeyZQOIQLNLKOTLGZ-OLDUDPGPSA-N
MW243.17 g/mol
LogP2.78
Rot. Bonds5

About N-[(2E,4Z)-3,5-difluoro-4-(trifluoromethyl)hepta-2,4-dienyl]formamide

N-[(2E,4Z)-3,5-difluoro-4-(trifluoromethyl)hepta-2,4-dienyl]formamide (PubChem CID 89214983) has the molecular formula C9H10F5NO and a molecular weight of 243.17 g/mol. Its IUPAC name is N-[(2E,4Z)-3,5-difluoro-4-(trifluoromethyl)hepta-2,4-dienyl]formamide.

Molecular Properties

Compound NameN-[(2E,4Z)-3,5-difluoro-4-(trifluoromethyl)hepta-2,4-dienyl]formamide
PubChem CID89214983
Molecular FormulaC9H10F5NO
Molecular Weight243.17 g/mol
Exact Mass243.07
IUPAC NameN-[(2E,4Z)-3,5-difluoro-4-(trifluoromethyl)hepta-2,4-dienyl]formamide
SMILESCC/C(F)=C(C(\F)=C/CNC=O)/C(F)(F)F
InChIInChI=1S/C9H10F5NO/c1-2-6(10)8(9(12,13)14)7(11)3-4-15-5-16/h3,5H,2,4H2,1H3,(H,15,16)/b7-3+,8-6-
InChIKeyZQOIQLNLKOTLGZ-OLDUDPGPSA-N
XLogP2.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.17
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-3,5-difluoro-4-(trifluoromethyl)hepta-2,4-dienyl]formamide?
The IUPAC name of N-[(2E,4Z)-3,5-difluoro-4-(trifluoromethyl)hepta-2,4-dienyl]formamide (CID 89214983) is N-[(2E,4Z)-3,5-difluoro-4-(trifluoromethyl)hepta-2,4-dienyl]formamide.
What is the SMILES notation for N-[(2E,4Z)-3,5-difluoro-4-(trifluoromethyl)hepta-2,4-dienyl]formamide?
The canonical SMILES for N-[(2E,4Z)-3,5-difluoro-4-(trifluoromethyl)hepta-2,4-dienyl]formamide is CC/C(F)=C(C(\F)=C/CNC=O)/C(F)(F)F.
What is the InChIKey of N-[(2E,4Z)-3,5-difluoro-4-(trifluoromethyl)hepta-2,4-dienyl]formamide?
The InChIKey is ZQOIQLNLKOTLGZ-OLDUDPGPSA-N. The full InChI is InChI=1S/C9H10F5NO/c1-2-6(10)8(9(12,13)14)7(11)3-4-15-5-16/h3,5H,2,4H2,1H3,(H,15,16)/b7-3+,8-6-.
What are the key properties of N-[(2E,4Z)-3,5-difluoro-4-(trifluoromethyl)hepta-2,4-dienyl]formamide?
N-[(2E,4Z)-3,5-difluoro-4-(trifluoromethyl)hepta-2,4-dienyl]formamide has a molecular weight of 243.17 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z)-3,5-difluoro-4-(trifluoromethyl)hepta-2,4-dienyl]formamide is sourced from PubChem (CID 89214983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).