N-[(3Z,5Z)-3-fluoro-5-propan-2-ylhepta-1,3,5-trien-4-yl]prop-2-enamide

C13H18FNO — CID 178056915

IUPACN-[(3Z,5Z)-3-fluoro-5-propan-2-ylhepta-1,3,5-trien-4-yl]prop-2-enamide
SMILESC=CC(=O)NC(/C(=C\C)C(C)C)=C(\F)C=C
InChIInChI=1S/C13H18FNO/c1-6-10(9(4)5)13(11(14)7-2)15-12(16)8-3/h6-9H,2-3H2,1,4-5H3,(H,15,16)/b10-6-,13-11-
InChIKeyICXWLMSXYJHFRB-YGFXUZJOSA-N
MW223.29 g/mol
LogP3.26
Rot. Bonds5

About N-[(3Z,5Z)-3-fluoro-5-propan-2-ylhepta-1,3,5-trien-4-yl]prop-2-enamide

N-[(3Z,5Z)-3-fluoro-5-propan-2-ylhepta-1,3,5-trien-4-yl]prop-2-enamide (PubChem CID 178056915) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is N-[(3Z,5Z)-3-fluoro-5-propan-2-ylhepta-1,3,5-trien-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3Z,5Z)-3-fluoro-5-propan-2-ylhepta-1,3,5-trien-4-yl]prop-2-enamide
PubChem CID178056915
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC NameN-[(3Z,5Z)-3-fluoro-5-propan-2-ylhepta-1,3,5-trien-4-yl]prop-2-enamide
SMILESC=CC(=O)NC(/C(=C\C)C(C)C)=C(\F)C=C
InChIInChI=1S/C13H18FNO/c1-6-10(9(4)5)13(11(14)7-2)15-12(16)8-3/h6-9H,2-3H2,1,4-5H3,(H,15,16)/b10-6-,13-11-
InChIKeyICXWLMSXYJHFRB-YGFXUZJOSA-N
XLogP3.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z,5Z)-3-fluoro-5-propan-2-ylhepta-1,3,5-trien-4-yl]prop-2-enamide?
The IUPAC name of N-[(3Z,5Z)-3-fluoro-5-propan-2-ylhepta-1,3,5-trien-4-yl]prop-2-enamide (CID 178056915) is N-[(3Z,5Z)-3-fluoro-5-propan-2-ylhepta-1,3,5-trien-4-yl]prop-2-enamide.
What is the SMILES notation for N-[(3Z,5Z)-3-fluoro-5-propan-2-ylhepta-1,3,5-trien-4-yl]prop-2-enamide?
The canonical SMILES for N-[(3Z,5Z)-3-fluoro-5-propan-2-ylhepta-1,3,5-trien-4-yl]prop-2-enamide is C=CC(=O)NC(/C(=C\C)C(C)C)=C(\F)C=C.
What is the InChIKey of N-[(3Z,5Z)-3-fluoro-5-propan-2-ylhepta-1,3,5-trien-4-yl]prop-2-enamide?
The InChIKey is ICXWLMSXYJHFRB-YGFXUZJOSA-N. The full InChI is InChI=1S/C13H18FNO/c1-6-10(9(4)5)13(11(14)7-2)15-12(16)8-3/h6-9H,2-3H2,1,4-5H3,(H,15,16)/b10-6-,13-11-.
What are the key properties of N-[(3Z,5Z)-3-fluoro-5-propan-2-ylhepta-1,3,5-trien-4-yl]prop-2-enamide?
N-[(3Z,5Z)-3-fluoro-5-propan-2-ylhepta-1,3,5-trien-4-yl]prop-2-enamide has a molecular weight of 223.29 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z,5Z)-3-fluoro-5-propan-2-ylhepta-1,3,5-trien-4-yl]prop-2-enamide is sourced from PubChem (CID 178056915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).