(4-fluorocyclohexa-1,3-dien-1-yl)-(1-methylpiperidin-4-yl)methanone

C13H18FNO — CID 71129958

IUPAC(4-fluorocyclohexa-1,3-dien-1-yl)-(1-methylpiperidin-4-yl)methanone
SMILESCN1CCC(C(=O)C2=CC=C(F)CC2)CC1
InChIInChI=1S/C13H18FNO/c1-15-8-6-11(7-9-15)13(16)10-2-4-12(14)5-3-10/h2,4,11H,3,5-9H2,1H3
InChIKeyMGUTWQQEWWRCSJ-UHFFFAOYSA-N
MW223.29 g/mol
LogP2.47
Rot. Bonds2

About (4-fluorocyclohexa-1,3-dien-1-yl)-(1-methylpiperidin-4-yl)methanone

(4-fluorocyclohexa-1,3-dien-1-yl)-(1-methylpiperidin-4-yl)methanone (PubChem CID 71129958) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is (4-fluorocyclohexa-1,3-dien-1-yl)-(1-methylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name(4-fluorocyclohexa-1,3-dien-1-yl)-(1-methylpiperidin-4-yl)methanone
PubChem CID71129958
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC Name(4-fluorocyclohexa-1,3-dien-1-yl)-(1-methylpiperidin-4-yl)methanone
SMILESCN1CCC(C(=O)C2=CC=C(F)CC2)CC1
InChIInChI=1S/C13H18FNO/c1-15-8-6-11(7-9-15)13(16)10-2-4-12(14)5-3-10/h2,4,11H,3,5-9H2,1H3
InChIKeyMGUTWQQEWWRCSJ-UHFFFAOYSA-N
XLogP2.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3Z)-5-fluoro-1-(1-methylpiperidin-4-yl)hexa-3,5-dien-1-one
CID 60021033
(4-Fluorocyclohexen-1-yl)-piperidin-4-ylmethanone
CID 68199885
[5-Fluoro-4-(3-methylbutyl)cyclohexa-1,5-dien-1-yl]-piperidin-4-ylmethanone
CID 142247449
8-fluoro-2-methyl-9a-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1,3,4,4a,8,9-hexahydrocyclohepta[c]pyridin-7-one
CID 143108579
[4-(5-Fluoro-6-methylcyclohexa-2,4-dien-1-yl)-1-(5-methylhexyl)piperidin-3-yl]-(2-methylcyclohexa-1,3-dien-1-yl)methanone
CID 145514914
1-(4,5-Dimethylcyclohexa-1,3-dien-1-yl)-4-[4-[3-(1-methylpiperidin-4-yl)propyl]-2-(trifluoromethyl)cyclohex-2-en-1-yl]butan-1-one
CID 163452091
1-[4-[(5S)-4-fluoro-5-methylcyclohepta-1,3-dien-1-yl]-1-methylpiperidin-4-yl]ethanone
CID 173750206
5,6,7,8,9,9a-Hexahydro-2-(piperidinomethyl)-1H-benzocyclohepten-1-one
CID 24834900
2-(1-Methylpiperidin-4-yl)cyclohepta-2,4,6-trien-1-one
CID 44382755
3-(1-Propyl-piperidin-3-yl)-cyclohex-2-enone
CID 9964524
6-Hexyl-3-[5-(1-methylpiperidin-1-ium-1-yl)pentyl]cyclohexa-2,4-dien-1-one iodide
CID 20262526
3-methyl-1-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)pentan-1-one;hydrochloride
CID 21757434

Frequently Asked Questions

What is the IUPAC name of (4-fluorocyclohexa-1,3-dien-1-yl)-(1-methylpiperidin-4-yl)methanone?
The IUPAC name of (4-fluorocyclohexa-1,3-dien-1-yl)-(1-methylpiperidin-4-yl)methanone (CID 71129958) is (4-fluorocyclohexa-1,3-dien-1-yl)-(1-methylpiperidin-4-yl)methanone.
What is the SMILES notation for (4-fluorocyclohexa-1,3-dien-1-yl)-(1-methylpiperidin-4-yl)methanone?
The canonical SMILES for (4-fluorocyclohexa-1,3-dien-1-yl)-(1-methylpiperidin-4-yl)methanone is CN1CCC(C(=O)C2=CC=C(F)CC2)CC1.
What is the InChIKey of (4-fluorocyclohexa-1,3-dien-1-yl)-(1-methylpiperidin-4-yl)methanone?
The InChIKey is MGUTWQQEWWRCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO/c1-15-8-6-11(7-9-15)13(16)10-2-4-12(14)5-3-10/h2,4,11H,3,5-9H2,1H3.
What are the key properties of (4-fluorocyclohexa-1,3-dien-1-yl)-(1-methylpiperidin-4-yl)methanone?
(4-fluorocyclohexa-1,3-dien-1-yl)-(1-methylpiperidin-4-yl)methanone has a molecular weight of 223.29 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorocyclohexa-1,3-dien-1-yl)-(1-methylpiperidin-4-yl)methanone is sourced from PubChem (CID 71129958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).