4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1-methylpiperidine

C13H18FN — CID 134365825

IUPAC4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1-methylpiperidine
SMILESCN1CCC(C2=CCC=C(F)C=C2)CC1
InChIInChI=1S/C13H18FN/c1-15-9-7-12(8-10-15)11-3-2-4-13(14)6-5-11/h3-6,12H,2,7-10H2,1H3
InChIKeyBJNLSJITJLUHQU-UHFFFAOYSA-N
MW207.29 g/mol
LogP3.07
Rot. Bonds1

About 4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1-methylpiperidine

4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1-methylpiperidine (PubChem CID 134365825) has the molecular formula C13H18FN and a molecular weight of 207.29 g/mol. Its IUPAC name is 4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1-methylpiperidine.

Molecular Properties

Compound Name4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1-methylpiperidine
PubChem CID134365825
Molecular FormulaC13H18FN
Molecular Weight207.29 g/mol
Exact Mass207.14
IUPAC Name4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1-methylpiperidine
SMILESCN1CCC(C2=CCC=C(F)C=C2)CC1
InChIInChI=1S/C13H18FN/c1-15-9-7-12(8-10-15)11-3-2-4-13(14)6-5-11/h3-6,12H,2,7-10H2,1H3
InChIKeyBJNLSJITJLUHQU-UHFFFAOYSA-N
XLogP3.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-Cyclopenta-1,3-dien-1-yl-1-methylpiperidine
CID 12982244
2-methyl-3,4,4a,5-tetrahydro-1H-isoquinoline
CID 68536267
n-Allyltetrahydroisoquinoline
CID 69120546
2-Ethyltetrahydroisoquinoline
CID 129739616
3-(4-fluorocyclohexa-2,4-dien-1-yl)-N,N-dimethylpropan-1-amine
CID 53831859
1-[(2,6-Difluorocyclohexa-2,4-dien-1-yl)methyl]piperidine
CID 66807098
1-[2-(1-Fluorocyclohexa-2,4-dien-1-yl)ethyl]-4-methylidenepiperidine
CID 69593663
1-[2-(4-Fluorocyclohexa-1,5-dien-1-yl)ethyl]-4-methylpiperidine
CID 70819928
2-methyl-6-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline
CID 70836536
(8aS)-2-methyl-6-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline
CID 70836557
4-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]piperidine
CID 89162763
1-[(2E,3Z)-2-(2-fluoroethylidene)hexa-3,5-dienyl]-4-methylpiperidine
CID 89297752

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1-methylpiperidine?
The IUPAC name of 4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1-methylpiperidine (CID 134365825) is 4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1-methylpiperidine.
What is the SMILES notation for 4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1-methylpiperidine?
The canonical SMILES for 4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1-methylpiperidine is CN1CCC(C2=CCC=C(F)C=C2)CC1.
What is the InChIKey of 4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1-methylpiperidine?
The InChIKey is BJNLSJITJLUHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN/c1-15-9-7-12(8-10-15)11-3-2-4-13(14)6-5-11/h3-6,12H,2,7-10H2,1H3.
What are the key properties of 4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1-methylpiperidine?
4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1-methylpiperidine has a molecular weight of 207.29 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-1-methylpiperidine is sourced from PubChem (CID 134365825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).