N-[(3Z)-4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]formamide

C8H8F3NO2 — CID 142901820

IUPACN-[(3Z)-4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]formamide
SMILESC=C/C(NC=O)=C(\C=C)OC(F)(F)F
InChIInChI=1S/C8H8F3NO2/c1-3-6(12-5-13)7(4-2)14-8(9,10)11/h3-5H,1-2H2,(H,12,13)/b7-6-
InChIKeyBHLJTZISZYOKDM-SREVYHEPSA-N
MW207.15 g/mol
LogP1.85
Rot. Bonds5

About N-[(3Z)-4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]formamide

N-[(3Z)-4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]formamide (PubChem CID 142901820) has the molecular formula C8H8F3NO2 and a molecular weight of 207.15 g/mol. Its IUPAC name is N-[(3Z)-4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]formamide.

Molecular Properties

Compound NameN-[(3Z)-4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]formamide
PubChem CID142901820
Molecular FormulaC8H8F3NO2
Molecular Weight207.15 g/mol
Exact Mass207.05
IUPAC NameN-[(3Z)-4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]formamide
SMILESC=C/C(NC=O)=C(\C=C)OC(F)(F)F
InChIInChI=1S/C8H8F3NO2/c1-3-6(12-5-13)7(4-2)14-8(9,10)11/h3-5H,1-2H2,(H,12,13)/b7-6-
InChIKeyBHLJTZISZYOKDM-SREVYHEPSA-N
XLogP1.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]formamide?
The IUPAC name of N-[(3Z)-4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]formamide (CID 142901820) is N-[(3Z)-4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]formamide.
What is the SMILES notation for N-[(3Z)-4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]formamide?
The canonical SMILES for N-[(3Z)-4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]formamide is C=C/C(NC=O)=C(\C=C)OC(F)(F)F.
What is the InChIKey of N-[(3Z)-4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]formamide?
The InChIKey is BHLJTZISZYOKDM-SREVYHEPSA-N. The full InChI is InChI=1S/C8H8F3NO2/c1-3-6(12-5-13)7(4-2)14-8(9,10)11/h3-5H,1-2H2,(H,12,13)/b7-6-.
What are the key properties of N-[(3Z)-4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]formamide?
N-[(3Z)-4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]formamide has a molecular weight of 207.15 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]formamide is sourced from PubChem (CID 142901820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).