2-(2,3-difluorocyclohepta-1,3,6-trien-1-yl)-1-piperidin-4-ylethanone

C14H17F2NO — CID 142816297

IUPAC2-(2,3-difluorocyclohepta-1,3,6-trien-1-yl)-1-piperidin-4-ylethanone
SMILESO=C(CC1=C(F)C(F)=CCC=C1)C1CCNCC1
InChIInChI=1S/C14H17F2NO/c15-12-4-2-1-3-11(14(12)16)9-13(18)10-5-7-17-8-6-10/h1,3-4,10,17H,2,5-9H2
InChIKeyOOSFWKZMDNOAJK-UHFFFAOYSA-N
MW253.29 g/mol
LogP2.98
Rot. Bonds3

About 2-(2,3-difluorocyclohepta-1,3,6-trien-1-yl)-1-piperidin-4-ylethanone

2-(2,3-difluorocyclohepta-1,3,6-trien-1-yl)-1-piperidin-4-ylethanone (PubChem CID 142816297) has the molecular formula C14H17F2NO and a molecular weight of 253.29 g/mol. Its IUPAC name is 2-(2,3-difluorocyclohepta-1,3,6-trien-1-yl)-1-piperidin-4-ylethanone.

Molecular Properties

Compound Name2-(2,3-difluorocyclohepta-1,3,6-trien-1-yl)-1-piperidin-4-ylethanone
PubChem CID142816297
Molecular FormulaC14H17F2NO
Molecular Weight253.29 g/mol
Exact Mass253.13
IUPAC Name2-(2,3-difluorocyclohepta-1,3,6-trien-1-yl)-1-piperidin-4-ylethanone
SMILESO=C(CC1=C(F)C(F)=CCC=C1)C1CCNCC1
InChIInChI=1S/C14H17F2NO/c15-12-4-2-1-3-11(14(12)16)9-13(18)10-5-7-17-8-6-10/h1,3-4,10,17H,2,5-9H2
InChIKeyOOSFWKZMDNOAJK-UHFFFAOYSA-N
XLogP2.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4,4-Difluorocyclohexa-1,5-dien-1-yl)-piperidin-4-ylmethanone
CID 141328386
(4-Fluorocyclohepta-1,3,5-trien-1-yl)-piperidin-4-ylmethanone
CID 141942544
(2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methyl-1-piperidin-4-ylhexa-2,4-dien-1-one
CID 142137775
[5-Fluoro-4-(3-methylbutyl)cyclohexa-1,5-dien-1-yl]-piperidin-4-ylmethanone
CID 142247449
(3Z,5E)-5-fluoro-2-methylidene-1-piperidin-4-ylhepta-3,5-dien-1-one
CID 143923274
(6E)-3-ethyl-1-(ethylamino)-6-(1-fluoroethylidene)undeca-7,8,10-trien-4-one
CID 142816315
(2E,4E)-2-ethenyl-5-fluoro-1-[4-(4-fluorocyclohexa-1,5-dien-1-yl)piperidin-4-yl]penta-2,4-dien-1-one
CID 143792344
2,2,2-Trifluoro-1-(6-fluoro-6-piperidin-4-ylcyclohexa-2,4-dien-1-yl)ethanone
CID 150557876
(E)-1-piperidin-4-ylpent-3-en-1-one
CID 20735217
1,2,3,4,4a,5a-Hexahydroindeno[1,2-c]pyridin-5-one
CID 70252210
(4-Methylcyclohexa-2,4-dien-1-yl)-piperidin-4-ylmethanone
CID 141833440
(2E)-2-ethenyl-1-piperidin-4-ylpenta-2,4-dien-1-one
CID 142009733

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluorocyclohepta-1,3,6-trien-1-yl)-1-piperidin-4-ylethanone?
The IUPAC name of 2-(2,3-difluorocyclohepta-1,3,6-trien-1-yl)-1-piperidin-4-ylethanone (CID 142816297) is 2-(2,3-difluorocyclohepta-1,3,6-trien-1-yl)-1-piperidin-4-ylethanone.
What is the SMILES notation for 2-(2,3-difluorocyclohepta-1,3,6-trien-1-yl)-1-piperidin-4-ylethanone?
The canonical SMILES for 2-(2,3-difluorocyclohepta-1,3,6-trien-1-yl)-1-piperidin-4-ylethanone is O=C(CC1=C(F)C(F)=CCC=C1)C1CCNCC1.
What is the InChIKey of 2-(2,3-difluorocyclohepta-1,3,6-trien-1-yl)-1-piperidin-4-ylethanone?
The InChIKey is OOSFWKZMDNOAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO/c15-12-4-2-1-3-11(14(12)16)9-13(18)10-5-7-17-8-6-10/h1,3-4,10,17H,2,5-9H2.
What are the key properties of 2-(2,3-difluorocyclohepta-1,3,6-trien-1-yl)-1-piperidin-4-ylethanone?
2-(2,3-difluorocyclohepta-1,3,6-trien-1-yl)-1-piperidin-4-ylethanone has a molecular weight of 253.29 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluorocyclohepta-1,3,6-trien-1-yl)-1-piperidin-4-ylethanone is sourced from PubChem (CID 142816297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).