1-(4-fluoro-6-prop-2-enylcyclohexa-1,5-dien-1-yl)-4-(1H-imidazol-5-yl)butan-1-one

C16H19FN2O — CID 123437979

IUPAC1-(4-fluoro-6-prop-2-enylcyclohexa-1,5-dien-1-yl)-4-(1H-imidazol-5-yl)butan-1-one
SMILESC=CCC1=CC(F)CC=C1C(=O)CCCc1cnc[nH]1
InChIInChI=1S/C16H19FN2O/c1-2-4-12-9-13(17)7-8-15(12)16(20)6-3-5-14-10-18-11-19-14/h2,8-11,13H,1,3-7H2,(H,18,19)
InChIKeyHAWSWICJCVXNAH-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.47
Rot. Bonds7

About 1-(4-fluoro-6-prop-2-enylcyclohexa-1,5-dien-1-yl)-4-(1H-imidazol-5-yl)butan-1-one

1-(4-fluoro-6-prop-2-enylcyclohexa-1,5-dien-1-yl)-4-(1H-imidazol-5-yl)butan-1-one (PubChem CID 123437979) has the molecular formula C16H19FN2O and a molecular weight of 274.34 g/mol. Its IUPAC name is 1-(4-fluoro-6-prop-2-enylcyclohexa-1,5-dien-1-yl)-4-(1H-imidazol-5-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-fluoro-6-prop-2-enylcyclohexa-1,5-dien-1-yl)-4-(1H-imidazol-5-yl)butan-1-one
PubChem CID123437979
Molecular FormulaC16H19FN2O
Molecular Weight274.34 g/mol
Exact Mass274.15
IUPAC Name1-(4-fluoro-6-prop-2-enylcyclohexa-1,5-dien-1-yl)-4-(1H-imidazol-5-yl)butan-1-one
SMILESC=CCC1=CC(F)CC=C1C(=O)CCCc1cnc[nH]1
InChIInChI=1S/C16H19FN2O/c1-2-4-12-9-13(17)7-8-15(12)16(20)6-3-5-14-10-18-11-19-14/h2,8-11,13H,1,3-7H2,(H,18,19)
InChIKeyHAWSWICJCVXNAH-UHFFFAOYSA-N
XLogP3.47
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-imidazol-5-yl)pent-4-en-1-one
CID 565715
(3R)-3-ethenyl-N-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-1-carboxamide
CID 126446909
10-(1H-imidazol-5-yl)decan-2-one
CID 170211337
N-[2-(1H-imidazol-5-yl)ethyl]cyclopent-3-ene-1-carboxamide
CID 64982967
5-bromo-N-[2-(1H-imidazol-5-yl)ethyl]pentanamide
CID 107910201
(Z)-1-N-ethyl-5-(1H-imidazol-5-yl)pent-1-ene-1,2-diamine
CID 143882858
methyl 6-(1H-imidazol-5-yl)hexanoate
CID 151564733
5-[2-(4-fluorocyclohexa-2,4-dien-1-yl)ethyl]-1H-imidazole
CID 173196501
N-[2-(1H-imidazol-5-yl)ethyl]heptanamide
CID 14712098
6-amino-N-[2-(1H-imidazol-5-yl)ethyl]hexanamide
CID 19065170
N-[2-(1H-imidazol-5-yl)ethyl]hexadecanamide
CID 171117218
N-[2-(1H-imidazol-5-yl)ethyl]prop-2-ene-1-sulfonamide
CID 79673996

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-6-prop-2-enylcyclohexa-1,5-dien-1-yl)-4-(1H-imidazol-5-yl)butan-1-one?
The IUPAC name of 1-(4-fluoro-6-prop-2-enylcyclohexa-1,5-dien-1-yl)-4-(1H-imidazol-5-yl)butan-1-one (CID 123437979) is 1-(4-fluoro-6-prop-2-enylcyclohexa-1,5-dien-1-yl)-4-(1H-imidazol-5-yl)butan-1-one.
What is the SMILES notation for 1-(4-fluoro-6-prop-2-enylcyclohexa-1,5-dien-1-yl)-4-(1H-imidazol-5-yl)butan-1-one?
The canonical SMILES for 1-(4-fluoro-6-prop-2-enylcyclohexa-1,5-dien-1-yl)-4-(1H-imidazol-5-yl)butan-1-one is C=CCC1=CC(F)CC=C1C(=O)CCCc1cnc[nH]1.
What is the InChIKey of 1-(4-fluoro-6-prop-2-enylcyclohexa-1,5-dien-1-yl)-4-(1H-imidazol-5-yl)butan-1-one?
The InChIKey is HAWSWICJCVXNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O/c1-2-4-12-9-13(17)7-8-15(12)16(20)6-3-5-14-10-18-11-19-14/h2,8-11,13H,1,3-7H2,(H,18,19).
What are the key properties of 1-(4-fluoro-6-prop-2-enylcyclohexa-1,5-dien-1-yl)-4-(1H-imidazol-5-yl)butan-1-one?
1-(4-fluoro-6-prop-2-enylcyclohexa-1,5-dien-1-yl)-4-(1H-imidazol-5-yl)butan-1-one has a molecular weight of 274.34 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-6-prop-2-enylcyclohexa-1,5-dien-1-yl)-4-(1H-imidazol-5-yl)butan-1-one is sourced from PubChem (CID 123437979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).