3-fluoro-4-(4-methylcyclohepta-1,3,6-trien-1-yl)piperidine

C13H18FN — CID 143617069

IUPAC3-fluoro-4-(4-methylcyclohepta-1,3,6-trien-1-yl)piperidine
SMILESCC1=CC=C(C2CCNCC2F)C=CC1
InChIInChI=1S/C13H18FN/c1-10-3-2-4-11(6-5-10)12-7-8-15-9-13(12)14/h2,4-6,12-13,15H,3,7-9H2,1H3
InChIKeySKCRRRWDWQBPEK-UHFFFAOYSA-N
MW207.29 g/mol
LogP2.77
Rot. Bonds1

About 3-fluoro-4-(4-methylcyclohepta-1,3,6-trien-1-yl)piperidine

3-fluoro-4-(4-methylcyclohepta-1,3,6-trien-1-yl)piperidine (PubChem CID 143617069) has the molecular formula C13H18FN and a molecular weight of 207.29 g/mol. Its IUPAC name is 3-fluoro-4-(4-methylcyclohepta-1,3,6-trien-1-yl)piperidine.

Molecular Properties

Compound Name3-fluoro-4-(4-methylcyclohepta-1,3,6-trien-1-yl)piperidine
PubChem CID143617069
Molecular FormulaC13H18FN
Molecular Weight207.29 g/mol
Exact Mass207.14
IUPAC Name3-fluoro-4-(4-methylcyclohepta-1,3,6-trien-1-yl)piperidine
SMILESCC1=CC=C(C2CCNCC2F)C=CC1
InChIInChI=1S/C13H18FN/c1-10-3-2-4-11(6-5-10)12-7-8-15-9-13(12)14/h2,4-6,12-13,15H,3,7-9H2,1H3
InChIKeySKCRRRWDWQBPEK-UHFFFAOYSA-N
XLogP2.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Hexahydroisoquinoline
CID 54394851
4-[4-(Trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidine
CID 68363150
5-(Fluoromethyl)-6-piperidin-4-yl-1,2-dihydropyridine
CID 69107959
6-(Trifluoromethyl)-11-azabicyclo[7.3.1]trideca-2,4,6-triene
CID 69530943
5,6-Difluoro-11-azabicyclo[7.3.1]trideca-2,4,6-triene
CID 69826954
1-[2-(4-Fluorocyclohexa-1,5-dien-1-yl)ethyl]-4-methylpiperidine
CID 70819928
4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]piperidin-4-amine
CID 88582935
4-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]piperidine
CID 89162763
4-[(E)-1-fluorohex-3-en-3-yl]piperidine
CID 89168225
4-(4-Fluorocyclohexa-1,5-dien-1-yl)piperidine
CID 89358489
4-(4-Fluorocyclohexa-1,3-dien-1-yl)piperidine
CID 89358844
N-[(4-fluoro-2-methylcyclohexa-2,4-dien-1-yl)methyl]-2-methylpropan-1-amine
CID 90831730

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-methylcyclohepta-1,3,6-trien-1-yl)piperidine?
The IUPAC name of 3-fluoro-4-(4-methylcyclohepta-1,3,6-trien-1-yl)piperidine (CID 143617069) is 3-fluoro-4-(4-methylcyclohepta-1,3,6-trien-1-yl)piperidine.
What is the SMILES notation for 3-fluoro-4-(4-methylcyclohepta-1,3,6-trien-1-yl)piperidine?
The canonical SMILES for 3-fluoro-4-(4-methylcyclohepta-1,3,6-trien-1-yl)piperidine is CC1=CC=C(C2CCNCC2F)C=CC1.
What is the InChIKey of 3-fluoro-4-(4-methylcyclohepta-1,3,6-trien-1-yl)piperidine?
The InChIKey is SKCRRRWDWQBPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN/c1-10-3-2-4-11(6-5-10)12-7-8-15-9-13(12)14/h2,4-6,12-13,15H,3,7-9H2,1H3.
What are the key properties of 3-fluoro-4-(4-methylcyclohepta-1,3,6-trien-1-yl)piperidine?
3-fluoro-4-(4-methylcyclohepta-1,3,6-trien-1-yl)piperidine has a molecular weight of 207.29 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-methylcyclohepta-1,3,6-trien-1-yl)piperidine is sourced from PubChem (CID 143617069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).