N-[(4R,5E)-2,6-difluorohepta-1,5-dien-4-yl]formamide

C8H11F2NO — CID 89215062

IUPACN-[(4R,5E)-2,6-difluorohepta-1,5-dien-4-yl]formamide
SMILESC=C(F)C[C@H](/C=C(\C)F)NC=O
InChIInChI=1S/C8H11F2NO/c1-6(9)3-8(11-5-12)4-7(2)10/h4-5,8H,1,3H2,2H3,(H,11,12)/b7-4+/t8-/m1/s1
InChIKeyOPYQARVNTCFMOE-RXLGXGPVSA-N
MW175.18 g/mol
LogP1.85
Rot. Bonds5

About N-[(4R,5E)-2,6-difluorohepta-1,5-dien-4-yl]formamide

N-[(4R,5E)-2,6-difluorohepta-1,5-dien-4-yl]formamide (PubChem CID 89215062) has the molecular formula C8H11F2NO and a molecular weight of 175.18 g/mol. Its IUPAC name is N-[(4R,5E)-2,6-difluorohepta-1,5-dien-4-yl]formamide.

Molecular Properties

Compound NameN-[(4R,5E)-2,6-difluorohepta-1,5-dien-4-yl]formamide
PubChem CID89215062
Molecular FormulaC8H11F2NO
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC NameN-[(4R,5E)-2,6-difluorohepta-1,5-dien-4-yl]formamide
SMILESC=C(F)C[C@H](/C=C(\C)F)NC=O
InChIInChI=1S/C8H11F2NO/c1-6(9)3-8(11-5-12)4-7(2)10/h4-5,8H,1,3H2,2H3,(H,11,12)/b7-4+/t8-/m1/s1
InChIKeyOPYQARVNTCFMOE-RXLGXGPVSA-N
XLogP1.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 51.85
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-[(4R,5E)-2,6-difluorohepta-1,5-dien-4-yl]formamide?
The IUPAC name of N-[(4R,5E)-2,6-difluorohepta-1,5-dien-4-yl]formamide (CID 89215062) is N-[(4R,5E)-2,6-difluorohepta-1,5-dien-4-yl]formamide.
What is the SMILES notation for N-[(4R,5E)-2,6-difluorohepta-1,5-dien-4-yl]formamide?
The canonical SMILES for N-[(4R,5E)-2,6-difluorohepta-1,5-dien-4-yl]formamide is C=C(F)C[C@H](/C=C(\C)F)NC=O.
What is the InChIKey of N-[(4R,5E)-2,6-difluorohepta-1,5-dien-4-yl]formamide?
The InChIKey is OPYQARVNTCFMOE-RXLGXGPVSA-N. The full InChI is InChI=1S/C8H11F2NO/c1-6(9)3-8(11-5-12)4-7(2)10/h4-5,8H,1,3H2,2H3,(H,11,12)/b7-4+/t8-/m1/s1.
What are the key properties of N-[(4R,5E)-2,6-difluorohepta-1,5-dien-4-yl]formamide?
N-[(4R,5E)-2,6-difluorohepta-1,5-dien-4-yl]formamide has a molecular weight of 175.18 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5E)-2,6-difluorohepta-1,5-dien-4-yl]formamide is sourced from PubChem (CID 89215062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).