(E)-1-(4-fluorophenyl)hept-2-en-6-yn-1-one

C13H11FO — CID 164672995

IUPAC(E)-1-(4-fluorophenyl)hept-2-en-6-yn-1-one
SMILESC#CCC/C=C/C(=O)c1ccc(F)cc1
InChIInChI=1S/C13H11FO/c1-2-3-4-5-6-13(15)11-7-9-12(14)10-8-11/h1,5-10H,3-4H2/b6-5+
InChIKeyNRFVNLCKFCXMKP-AATRIKPKSA-N
MW202.23 g/mol
LogP2.98
Rot. Bonds4

About (E)-1-(4-fluorophenyl)hept-2-en-6-yn-1-one

(E)-1-(4-fluorophenyl)hept-2-en-6-yn-1-one (PubChem CID 164672995) has the molecular formula C13H11FO and a molecular weight of 202.23 g/mol. Its IUPAC name is (E)-1-(4-fluorophenyl)hept-2-en-6-yn-1-one.

Molecular Properties

Compound Name(E)-1-(4-fluorophenyl)hept-2-en-6-yn-1-one
PubChem CID164672995
Molecular FormulaC13H11FO
Molecular Weight202.23 g/mol
Exact Mass202.08
IUPAC Name(E)-1-(4-fluorophenyl)hept-2-en-6-yn-1-one
SMILESC#CCC/C=C/C(=O)c1ccc(F)cc1
InChIInChI=1S/C13H11FO/c1-2-3-4-5-6-13(15)11-7-9-12(14)10-8-11/h1,5-10H,3-4H2/b6-5+
InChIKeyNRFVNLCKFCXMKP-AATRIKPKSA-N
XLogP2.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-6-bromo-1-(4-fluorophenyl)hex-2-en-1-one
CID 164672815
(E)-1-(4-fluorophenyl)pent-2-en-1-one
CID 19551234
1-(4-fluorophenyl)hex-5-yn-2-one
CID 63656703
(E)-1-(4-fluorophenyl)-4-methylpent-2-en-1-one
CID 14300275
N-(4-fluorophenyl)pent-4-ynamide
CID 72544109
1-(4-fluorophenyl)-2-iminoethanone
CID 57035485
[3-(4-fluorophenyl)-3-oxoprop-1-enylidene]azanide
CID 137295672
4-(18F)fluoro-N-prop-2-ynyl(18F)benzamide
CID 87412012
[3-(4-fluorophenyl)-3-oxoprop-1-enyl]-tripropylazanium
CID 2780526
N-(4-fluorophenyl)-N-methylpent-4-ynamide
CID 86086919
(Z)-6-(4-chlorophenyl)-6-oxohex-4-enal
CID 11644250
(E)-8-oxo-8-phenyloct-6-enenitrile
CID 11321833

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-fluorophenyl)hept-2-en-6-yn-1-one?
The IUPAC name of (E)-1-(4-fluorophenyl)hept-2-en-6-yn-1-one (CID 164672995) is (E)-1-(4-fluorophenyl)hept-2-en-6-yn-1-one.
What is the SMILES notation for (E)-1-(4-fluorophenyl)hept-2-en-6-yn-1-one?
The canonical SMILES for (E)-1-(4-fluorophenyl)hept-2-en-6-yn-1-one is C#CCC/C=C/C(=O)c1ccc(F)cc1.
What is the InChIKey of (E)-1-(4-fluorophenyl)hept-2-en-6-yn-1-one?
The InChIKey is NRFVNLCKFCXMKP-AATRIKPKSA-N. The full InChI is InChI=1S/C13H11FO/c1-2-3-4-5-6-13(15)11-7-9-12(14)10-8-11/h1,5-10H,3-4H2/b6-5+.
What are the key properties of (E)-1-(4-fluorophenyl)hept-2-en-6-yn-1-one?
(E)-1-(4-fluorophenyl)hept-2-en-6-yn-1-one has a molecular weight of 202.23 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-fluorophenyl)hept-2-en-6-yn-1-one is sourced from PubChem (CID 164672995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).