(E)-3-(3-fluoro-4-methylphenyl)-1-piperidin-1-ylprop-2-en-1-one

C15H18FNO — CID 141141574

IUPAC(E)-3-(3-fluoro-4-methylphenyl)-1-piperidin-1-ylprop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCCCC2)cc1F
InChIInChI=1S/C15H18FNO/c1-12-5-6-13(11-14(12)16)7-8-15(18)17-9-3-2-4-10-17/h5-8,11H,2-4,9-10H2,1H3/b8-7+
InChIKeyARVXFZPEORHIJT-BQYQJAHWSA-N
MW247.31 g/mol
LogP3.16
Rot. Bonds2

About (E)-3-(3-fluoro-4-methylphenyl)-1-piperidin-1-ylprop-2-en-1-one

(E)-3-(3-fluoro-4-methylphenyl)-1-piperidin-1-ylprop-2-en-1-one (PubChem CID 141141574) has the molecular formula C15H18FNO and a molecular weight of 247.31 g/mol. Its IUPAC name is (E)-3-(3-fluoro-4-methylphenyl)-1-piperidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-fluoro-4-methylphenyl)-1-piperidin-1-ylprop-2-en-1-one
PubChem CID141141574
Molecular FormulaC15H18FNO
Molecular Weight247.31 g/mol
Exact Mass247.14
IUPAC Name(E)-3-(3-fluoro-4-methylphenyl)-1-piperidin-1-ylprop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCCCC2)cc1F
InChIInChI=1S/C15H18FNO/c1-12-5-6-13(11-14(12)16)7-8-15(18)17-9-3-2-4-10-17/h5-8,11H,2-4,9-10H2,1H3/b8-7+
InChIKeyARVXFZPEORHIJT-BQYQJAHWSA-N
XLogP3.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-fluorophenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 2162232
3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 73010756
1-[(E)-3-(3-fluoro-4-methylphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 130376318
N-[4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl]acetamide
CID 36866079
1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 126781131
(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 134026519
N-[4-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]acetamide
CID 39878522
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one;hydrochloride
CID 126781130
(Z)-3-[4-(dimethylamino)phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 97305646
3-(2,4-difluorophenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 91413237
4-(3-oxo-3-piperidin-1-ylprop-1-enyl)benzamide
CID 77047625

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluoro-4-methylphenyl)-1-piperidin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(3-fluoro-4-methylphenyl)-1-piperidin-1-ylprop-2-en-1-one (CID 141141574) is (E)-3-(3-fluoro-4-methylphenyl)-1-piperidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-fluoro-4-methylphenyl)-1-piperidin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(3-fluoro-4-methylphenyl)-1-piperidin-1-ylprop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCCCC2)cc1F.
What is the InChIKey of (E)-3-(3-fluoro-4-methylphenyl)-1-piperidin-1-ylprop-2-en-1-one?
The InChIKey is ARVXFZPEORHIJT-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H18FNO/c1-12-5-6-13(11-14(12)16)7-8-15(18)17-9-3-2-4-10-17/h5-8,11H,2-4,9-10H2,1H3/b8-7+.
What are the key properties of (E)-3-(3-fluoro-4-methylphenyl)-1-piperidin-1-ylprop-2-en-1-one?
(E)-3-(3-fluoro-4-methylphenyl)-1-piperidin-1-ylprop-2-en-1-one has a molecular weight of 247.31 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluoro-4-methylphenyl)-1-piperidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 141141574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).