9-fluoro-2,7-dimethyl-3,4,4a,5,6,10a-hexahydrocycloocta[b]pyridine

C13H18FN — CID 123688718

IUPAC9-fluoro-2,7-dimethyl-3,4,4a,5,6,10a-hexahydrocycloocta[b]pyridine
SMILESCC1=CC(F)=CC2N=C(C)CCC2CC1
InChIInChI=1S/C13H18FN/c1-9-3-5-11-6-4-10(2)15-13(11)8-12(14)7-9/h7-8,11,13H,3-6H2,1-2H3
InChIKeyQPXKVIJNSIIQFO-UHFFFAOYSA-N
MW207.29 g/mol
LogP3.82
Rot. Bonds

About 9-fluoro-2,7-dimethyl-3,4,4a,5,6,10a-hexahydrocycloocta[b]pyridine

9-fluoro-2,7-dimethyl-3,4,4a,5,6,10a-hexahydrocycloocta[b]pyridine (PubChem CID 123688718) has the molecular formula C13H18FN and a molecular weight of 207.29 g/mol. Its IUPAC name is 9-fluoro-2,7-dimethyl-3,4,4a,5,6,10a-hexahydrocycloocta[b]pyridine.

Molecular Properties

Compound Name9-fluoro-2,7-dimethyl-3,4,4a,5,6,10a-hexahydrocycloocta[b]pyridine
PubChem CID123688718
Molecular FormulaC13H18FN
Molecular Weight207.29 g/mol
Exact Mass207.14
IUPAC Name9-fluoro-2,7-dimethyl-3,4,4a,5,6,10a-hexahydrocycloocta[b]pyridine
SMILESCC1=CC(F)=CC2N=C(C)CCC2CC1
InChIInChI=1S/C13H18FN/c1-9-3-5-11-6-4-10(2)15-13(11)8-12(14)7-9/h7-8,11,13H,3-6H2,1-2H3
InChIKeyQPXKVIJNSIIQFO-UHFFFAOYSA-N
XLogP3.82
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 9-fluoro-2,7-dimethyl-3,4,4a,5,6,10a-hexahydrocycloocta[b]pyridine with MolForge

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Launch Full Analysis

Related Compounds

3-Ethyl-10-fluoro-2-azabicyclo[5.4.1]dodeca-2,4,8,10-tetraene
CID 146580857
3-methyl-6-[(3E,5E)-2,6,7-trifluorohepta-1,3,5-trien-4-yl]-2,3,4,5-tetrahydropyridine
CID 166963371
(2S)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-propan-2-yl-3,4-dihydro-2H-pyrrole
CID 167026133
(2S)-5-cyclopropyl-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3,4-dihydro-2H-pyrrole
CID 167026383
9-Pentyl-1,2,3,4,6,7,8,10b-octahydrophenanthridine
CID 57098349
2-Methyl-8-pentyl-6,7,8,8a-tetrahydroquinoline
CID 70364652
1-Methyl-10-(3-methylpentyl)-3,4,8,9-tetrahydrocycloocta[c]pyridine
CID 91269631
1-(2-ethyl-5-methyl-7,7a-dihydro-3H-indol-3-yl)-N,N-dimethylmethanamine
CID 91431600
(5Z)-6-butan-2-yl-5-but-2-enylidene-3,4-dihydro-2H-pyridine
CID 91475179
2-Buta-1,3-dienyl-3-butan-2-yl-6-methyl-2,5-dihydropyridine
CID 123203425
(4Z)-2-buta-1,3-dienyl-3,5-diethyl-4-propylidene-2,3-dihydropyrrole
CID 123428408
(4aZ)-10-methyl-2,3,4,8,9,10-hexahydrocycloocta[b]pyridine
CID 123782843

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-2,7-dimethyl-3,4,4a,5,6,10a-hexahydrocycloocta[b]pyridine?
The IUPAC name of 9-fluoro-2,7-dimethyl-3,4,4a,5,6,10a-hexahydrocycloocta[b]pyridine (CID 123688718) is 9-fluoro-2,7-dimethyl-3,4,4a,5,6,10a-hexahydrocycloocta[b]pyridine.
What is the SMILES notation for 9-fluoro-2,7-dimethyl-3,4,4a,5,6,10a-hexahydrocycloocta[b]pyridine?
The canonical SMILES for 9-fluoro-2,7-dimethyl-3,4,4a,5,6,10a-hexahydrocycloocta[b]pyridine is CC1=CC(F)=CC2N=C(C)CCC2CC1.
What is the InChIKey of 9-fluoro-2,7-dimethyl-3,4,4a,5,6,10a-hexahydrocycloocta[b]pyridine?
The InChIKey is QPXKVIJNSIIQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN/c1-9-3-5-11-6-4-10(2)15-13(11)8-12(14)7-9/h7-8,11,13H,3-6H2,1-2H3.
What are the key properties of 9-fluoro-2,7-dimethyl-3,4,4a,5,6,10a-hexahydrocycloocta[b]pyridine?
9-fluoro-2,7-dimethyl-3,4,4a,5,6,10a-hexahydrocycloocta[b]pyridine has a molecular weight of 207.29 g/mol, XLogP of 3.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-2,7-dimethyl-3,4,4a,5,6,10a-hexahydrocycloocta[b]pyridine is sourced from PubChem (CID 123688718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).