N-[(3E,5Z)-4-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide

C9H12FNO — CID 89215008

IUPACN-[(3E,5Z)-4-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide
SMILESC=C(/C=C(F)\C(C)=C/C)NC=O
InChIInChI=1S/C9H12FNO/c1-4-7(2)9(10)5-8(3)11-6-12/h4-6H,3H2,1-2H3,(H,11,12)/b7-4-,9-5+
InChIKeyXCYRKMUOOAHZPI-ICDOWURLSA-N
MW169.20 g/mol
LogP2.07
Rot. Bonds4

About N-[(3E,5Z)-4-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide

N-[(3E,5Z)-4-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide (PubChem CID 89215008) has the molecular formula C9H12FNO and a molecular weight of 169.20 g/mol. Its IUPAC name is N-[(3E,5Z)-4-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide.

Molecular Properties

Compound NameN-[(3E,5Z)-4-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide
PubChem CID89215008
Molecular FormulaC9H12FNO
Molecular Weight169.20 g/mol
Exact Mass169.09
IUPAC NameN-[(3E,5Z)-4-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide
SMILESC=C(/C=C(F)\C(C)=C/C)NC=O
InChIInChI=1S/C9H12FNO/c1-4-7(2)9(10)5-8(3)11-6-12/h4-6H,3H2,1-2H3,(H,11,12)/b7-4-,9-5+
InChIKeyXCYRKMUOOAHZPI-ICDOWURLSA-N
XLogP2.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(3E,5Z)-4-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3E,5Z)-4-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide?
The IUPAC name of N-[(3E,5Z)-4-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide (CID 89215008) is N-[(3E,5Z)-4-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide.
What is the SMILES notation for N-[(3E,5Z)-4-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide?
The canonical SMILES for N-[(3E,5Z)-4-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide is C=C(/C=C(F)\C(C)=C/C)NC=O.
What is the InChIKey of N-[(3E,5Z)-4-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide?
The InChIKey is XCYRKMUOOAHZPI-ICDOWURLSA-N. The full InChI is InChI=1S/C9H12FNO/c1-4-7(2)9(10)5-8(3)11-6-12/h4-6H,3H2,1-2H3,(H,11,12)/b7-4-,9-5+.
What are the key properties of N-[(3E,5Z)-4-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide?
N-[(3E,5Z)-4-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide has a molecular weight of 169.20 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5Z)-4-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide is sourced from PubChem (CID 89215008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).