(E)-3-(2-fluorophenyl)-2-methyl-1-(3-methylpiperidin-1-yl)prop-2-en-1-one

C16H20FNO — CID 110298678

IUPAC(E)-3-(2-fluorophenyl)-2-methyl-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
SMILESC/C(=C\c1ccccc1F)C(=O)N1CCCC(C)C1
InChIInChI=1S/C16H20FNO/c1-12-6-5-9-18(11-12)16(19)13(2)10-14-7-3-4-8-15(14)17/h3-4,7-8,10,12H,5-6,9,11H2,1-2H3/b13-10+
InChIKeyGIZQUDXASZFDOA-JLHYYAGUSA-N
MW261.34 g/mol
LogP3.49
Rot. Bonds2

About (E)-3-(2-fluorophenyl)-2-methyl-1-(3-methylpiperidin-1-yl)prop-2-en-1-one

(E)-3-(2-fluorophenyl)-2-methyl-1-(3-methylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 110298678) has the molecular formula C16H20FNO and a molecular weight of 261.34 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-2-methyl-1-(3-methylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-2-methyl-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
PubChem CID110298678
Molecular FormulaC16H20FNO
Molecular Weight261.34 g/mol
Exact Mass261.15
IUPAC Name(E)-3-(2-fluorophenyl)-2-methyl-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
SMILESC/C(=C\c1ccccc1F)C(=O)N1CCCC(C)C1
InChIInChI=1S/C16H20FNO/c1-12-6-5-9-18(11-12)16(19)13(2)10-14-7-3-4-8-15(14)17/h3-4,7-8,10,12H,5-6,9,11H2,1-2H3/b13-10+
InChIKeyGIZQUDXASZFDOA-JLHYYAGUSA-N
XLogP3.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 53.49
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

(E)-3-(2-fluorophenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylprop-2-en-1-one
CID 110298667
(3R)-N-(2-fluorophenyl)-3-methylpiperidine-1-carboxamide
CID 41097666
3-(2-fluorophenyl)-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 94133767
(E)-N-cyclohexyl-3-(2-fluorophenyl)-2-methylprop-2-enamide
CID 110298620
N-(2,6-difluorophenyl)-3-(3-methylpiperidine-1-carbonyl)benzamide
CID 109056590
(2-chloro-6-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 17217403
1-[(Z)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperidine-3-carboxylic acid
CID 86782489
N-(2-fluorophenyl)-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]acetamide
CID 113126709
N-(2,6-difluorophenyl)-4-(3-methylpiperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109150123
(E)-3-(2-chlorophenyl)-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 880034
3-(2-chlorophenyl)-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 2891510
2-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
CID 110618251

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluorophenyl)-2-methyl-1-(3-methylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-fluorophenyl)-2-methyl-1-(3-methylpiperidin-1-yl)prop-2-en-1-one (CID 110298678) is (E)-3-(2-fluorophenyl)-2-methyl-1-(3-methylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-2-methyl-1-(3-methylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-fluorophenyl)-2-methyl-1-(3-methylpiperidin-1-yl)prop-2-en-1-one is C/C(=C\c1ccccc1F)C(=O)N1CCCC(C)C1.
What is the InChIKey of (E)-3-(2-fluorophenyl)-2-methyl-1-(3-methylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is GIZQUDXASZFDOA-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H20FNO/c1-12-6-5-9-18(11-12)16(19)13(2)10-14-7-3-4-8-15(14)17/h3-4,7-8,10,12H,5-6,9,11H2,1-2H3/b13-10+.
What are the key properties of (E)-3-(2-fluorophenyl)-2-methyl-1-(3-methylpiperidin-1-yl)prop-2-en-1-one?
(E)-3-(2-fluorophenyl)-2-methyl-1-(3-methylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 261.34 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)-2-methyl-1-(3-methylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 110298678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).