[5-fluoro-4-(3-methylbutyl)cyclohexa-1,5-dien-1-yl]-piperidin-4-ylmethanone

C17H26FNO — CID 142247449

IUPAC[5-fluoro-4-(3-methylbutyl)cyclohexa-1,5-dien-1-yl]-piperidin-4-ylmethanone
SMILESCC(C)CCC1CC=C(C(=O)C2CCNCC2)C=C1F
InChIInChI=1S/C17H26FNO/c1-12(2)3-4-13-5-6-15(11-16(13)18)17(20)14-7-9-19-10-8-14/h6,11-14,19H,3-5,7-10H2,1-2H3
InChIKeyGEJFONVDVBDLGB-UHFFFAOYSA-N
MW279.40 g/mol
LogP3.79
Rot. Bonds5

About [5-fluoro-4-(3-methylbutyl)cyclohexa-1,5-dien-1-yl]-piperidin-4-ylmethanone

[5-fluoro-4-(3-methylbutyl)cyclohexa-1,5-dien-1-yl]-piperidin-4-ylmethanone (PubChem CID 142247449) has the molecular formula C17H26FNO and a molecular weight of 279.40 g/mol. Its IUPAC name is [5-fluoro-4-(3-methylbutyl)cyclohexa-1,5-dien-1-yl]-piperidin-4-ylmethanone.

Molecular Properties

Compound Name[5-fluoro-4-(3-methylbutyl)cyclohexa-1,5-dien-1-yl]-piperidin-4-ylmethanone
PubChem CID142247449
Molecular FormulaC17H26FNO
Molecular Weight279.40 g/mol
Exact Mass279.20
IUPAC Name[5-fluoro-4-(3-methylbutyl)cyclohexa-1,5-dien-1-yl]-piperidin-4-ylmethanone
SMILESCC(C)CCC1CC=C(C(=O)C2CCNCC2)C=C1F
InChIInChI=1S/C17H26FNO/c1-12(2)3-4-13-5-6-15(11-16(13)18)17(20)14-7-9-19-10-8-14/h6,11-14,19H,3-5,7-10H2,1-2H3
InChIKeyGEJFONVDVBDLGB-UHFFFAOYSA-N
XLogP3.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-Fluorocyclohexen-1-yl)-piperidin-4-ylmethanone
CID 68199885
(4-Fluorocyclohexa-1,3-dien-1-yl)-(1-methylpiperidin-4-yl)methanone
CID 71129958
(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
(3Z,5E)-5-fluoro-2-methylidene-1-piperidin-4-ylhepta-3,5-dien-1-one
CID 143923274
7-fluoro-3-methyl-2,3,8,8a-tetrahydro-1H-isoquinolin-4-one
CID 146551364
(4-Fluorocyclohexa-1,3-dien-1-yl)-[4-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)piperidin-4-yl]methanone
CID 163739388
2-(2,3-Difluorocyclohepta-1,3,6-trien-1-yl)-1-piperidin-4-ylethanone
CID 142816297
(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
5,5-Dimethyl-2-piperidin-3-ylcyclohex-2-en-1-one
CID 22712717

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-4-(3-methylbutyl)cyclohexa-1,5-dien-1-yl]-piperidin-4-ylmethanone?
The IUPAC name of [5-fluoro-4-(3-methylbutyl)cyclohexa-1,5-dien-1-yl]-piperidin-4-ylmethanone (CID 142247449) is [5-fluoro-4-(3-methylbutyl)cyclohexa-1,5-dien-1-yl]-piperidin-4-ylmethanone.
What is the SMILES notation for [5-fluoro-4-(3-methylbutyl)cyclohexa-1,5-dien-1-yl]-piperidin-4-ylmethanone?
The canonical SMILES for [5-fluoro-4-(3-methylbutyl)cyclohexa-1,5-dien-1-yl]-piperidin-4-ylmethanone is CC(C)CCC1CC=C(C(=O)C2CCNCC2)C=C1F.
What is the InChIKey of [5-fluoro-4-(3-methylbutyl)cyclohexa-1,5-dien-1-yl]-piperidin-4-ylmethanone?
The InChIKey is GEJFONVDVBDLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FNO/c1-12(2)3-4-13-5-6-15(11-16(13)18)17(20)14-7-9-19-10-8-14/h6,11-14,19H,3-5,7-10H2,1-2H3.
What are the key properties of [5-fluoro-4-(3-methylbutyl)cyclohexa-1,5-dien-1-yl]-piperidin-4-ylmethanone?
[5-fluoro-4-(3-methylbutyl)cyclohexa-1,5-dien-1-yl]-piperidin-4-ylmethanone has a molecular weight of 279.40 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-4-(3-methylbutyl)cyclohexa-1,5-dien-1-yl]-piperidin-4-ylmethanone is sourced from PubChem (CID 142247449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).