4-(2,4-difluoro-5-methylcyclohept-3-en-1-yl)-6-fluoro-2,3,4,4a,7,8,9,9a-octahydro-1H-cyclohepta[c]pyridine

C18H26F3N — CID 123840601

IUPAC4-(2,4-difluoro-5-methylcyclohept-3-en-1-yl)-6-fluoro-2,3,4,4a,7,8,9,9a-octahydro-1H-cyclohepta[c]pyridine
SMILESCC1CCC(C2CNCC3CCCC(F)=CC32)C(F)C=C1F
InChIInChI=1S/C18H26F3N/c1-11-5-6-14(18(21)8-17(11)20)16-10-22-9-12-3-2-4-13(19)7-15(12)16/h7-8,11-12,14-16,18,22H,2-6,9-10H2,1H3
InChIKeyLWMODZJFFNIHKJ-UHFFFAOYSA-N
MW313.41 g/mol
LogP4.71
Rot. Bonds1

About 4-(2,4-difluoro-5-methylcyclohept-3-en-1-yl)-6-fluoro-2,3,4,4a,7,8,9,9a-octahydro-1H-cyclohepta[c]pyridine

4-(2,4-difluoro-5-methylcyclohept-3-en-1-yl)-6-fluoro-2,3,4,4a,7,8,9,9a-octahydro-1H-cyclohepta[c]pyridine (PubChem CID 123840601) has the molecular formula C18H26F3N and a molecular weight of 313.41 g/mol. Its IUPAC name is 4-(2,4-difluoro-5-methylcyclohept-3-en-1-yl)-6-fluoro-2,3,4,4a,7,8,9,9a-octahydro-1H-cyclohepta[c]pyridine.

Molecular Properties

Compound Name4-(2,4-difluoro-5-methylcyclohept-3-en-1-yl)-6-fluoro-2,3,4,4a,7,8,9,9a-octahydro-1H-cyclohepta[c]pyridine
PubChem CID123840601
Molecular FormulaC18H26F3N
Molecular Weight313.41 g/mol
Exact Mass313.20
IUPAC Name4-(2,4-difluoro-5-methylcyclohept-3-en-1-yl)-6-fluoro-2,3,4,4a,7,8,9,9a-octahydro-1H-cyclohepta[c]pyridine
SMILESCC1CCC(C2CNCC3CCCC(F)=CC32)C(F)C=C1F
InChIInChI=1S/C18H26F3N/c1-11-5-6-14(18(21)8-17(11)20)16-10-22-9-12-3-2-4-13(19)7-15(12)16/h7-8,11-12,14-16,18,22H,2-6,9-10H2,1H3
InChIKeyLWMODZJFFNIHKJ-UHFFFAOYSA-N
XLogP4.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-(2,4-difluoro-5-methylcyclohept-3-en-1-yl)-6-fluoro-2,3,4,4a,7,8,9,9a-octahydro-1H-cyclohepta[c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluoro-5-methylcyclohept-3-en-1-yl)-6-fluoro-2,3,4,4a,7,8,9,9a-octahydro-1H-cyclohepta[c]pyridine?
The IUPAC name of 4-(2,4-difluoro-5-methylcyclohept-3-en-1-yl)-6-fluoro-2,3,4,4a,7,8,9,9a-octahydro-1H-cyclohepta[c]pyridine (CID 123840601) is 4-(2,4-difluoro-5-methylcyclohept-3-en-1-yl)-6-fluoro-2,3,4,4a,7,8,9,9a-octahydro-1H-cyclohepta[c]pyridine.
What is the SMILES notation for 4-(2,4-difluoro-5-methylcyclohept-3-en-1-yl)-6-fluoro-2,3,4,4a,7,8,9,9a-octahydro-1H-cyclohepta[c]pyridine?
The canonical SMILES for 4-(2,4-difluoro-5-methylcyclohept-3-en-1-yl)-6-fluoro-2,3,4,4a,7,8,9,9a-octahydro-1H-cyclohepta[c]pyridine is CC1CCC(C2CNCC3CCCC(F)=CC32)C(F)C=C1F.
What is the InChIKey of 4-(2,4-difluoro-5-methylcyclohept-3-en-1-yl)-6-fluoro-2,3,4,4a,7,8,9,9a-octahydro-1H-cyclohepta[c]pyridine?
The InChIKey is LWMODZJFFNIHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N/c1-11-5-6-14(18(21)8-17(11)20)16-10-22-9-12-3-2-4-13(19)7-15(12)16/h7-8,11-12,14-16,18,22H,2-6,9-10H2,1H3.
What are the key properties of 4-(2,4-difluoro-5-methylcyclohept-3-en-1-yl)-6-fluoro-2,3,4,4a,7,8,9,9a-octahydro-1H-cyclohepta[c]pyridine?
4-(2,4-difluoro-5-methylcyclohept-3-en-1-yl)-6-fluoro-2,3,4,4a,7,8,9,9a-octahydro-1H-cyclohepta[c]pyridine has a molecular weight of 313.41 g/mol, XLogP of 4.71, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluoro-5-methylcyclohept-3-en-1-yl)-6-fluoro-2,3,4,4a,7,8,9,9a-octahydro-1H-cyclohepta[c]pyridine is sourced from PubChem (CID 123840601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).