12-fluoro-1-methylidene-3,4,5,6,7,8-hexahydro-2H-2-benzazecine

C14H18FN — CID 130250049

IUPAC12-fluoro-1-methylidene-3,4,5,6,7,8-hexahydro-2H-2-benzazecine
SMILESC=C1NCCCCCCc2cccc(F)c21
InChIInChI=1S/C14H18FN/c1-11-14-12(8-6-9-13(14)15)7-4-2-3-5-10-16-11/h6,8-9,16H,1-5,7,10H2
InChIKeyFJYVTANXGMSUKK-UHFFFAOYSA-N
MW219.30 g/mol
LogP3.50
Rot. Bonds

About 12-fluoro-1-methylidene-3,4,5,6,7,8-hexahydro-2H-2-benzazecine

12-fluoro-1-methylidene-3,4,5,6,7,8-hexahydro-2H-2-benzazecine (PubChem CID 130250049) has the molecular formula C14H18FN and a molecular weight of 219.30 g/mol. Its IUPAC name is 12-fluoro-1-methylidene-3,4,5,6,7,8-hexahydro-2H-2-benzazecine.

Molecular Properties

Compound Name12-fluoro-1-methylidene-3,4,5,6,7,8-hexahydro-2H-2-benzazecine
PubChem CID130250049
Molecular FormulaC14H18FN
Molecular Weight219.30 g/mol
Exact Mass219.14
IUPAC Name12-fluoro-1-methylidene-3,4,5,6,7,8-hexahydro-2H-2-benzazecine
SMILESC=C1NCCCCCCc2cccc(F)c21
InChIInChI=1S/C14H18FN/c1-11-14-12(8-6-9-13(14)15)7-4-2-3-5-10-16-11/h6,8-9,16H,1-5,7,10H2
InChIKeyFJYVTANXGMSUKK-UHFFFAOYSA-N
XLogP3.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.30
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 12-fluoro-1-methylidene-3,4,5,6,7,8-hexahydro-2H-2-benzazecine?
The IUPAC name of 12-fluoro-1-methylidene-3,4,5,6,7,8-hexahydro-2H-2-benzazecine (CID 130250049) is 12-fluoro-1-methylidene-3,4,5,6,7,8-hexahydro-2H-2-benzazecine.
What is the SMILES notation for 12-fluoro-1-methylidene-3,4,5,6,7,8-hexahydro-2H-2-benzazecine?
The canonical SMILES for 12-fluoro-1-methylidene-3,4,5,6,7,8-hexahydro-2H-2-benzazecine is C=C1NCCCCCCc2cccc(F)c21.
What is the InChIKey of 12-fluoro-1-methylidene-3,4,5,6,7,8-hexahydro-2H-2-benzazecine?
The InChIKey is FJYVTANXGMSUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN/c1-11-14-12(8-6-9-13(14)15)7-4-2-3-5-10-16-11/h6,8-9,16H,1-5,7,10H2.
What are the key properties of 12-fluoro-1-methylidene-3,4,5,6,7,8-hexahydro-2H-2-benzazecine?
12-fluoro-1-methylidene-3,4,5,6,7,8-hexahydro-2H-2-benzazecine has a molecular weight of 219.30 g/mol, XLogP of 3.50, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluoro-1-methylidene-3,4,5,6,7,8-hexahydro-2H-2-benzazecine is sourced from PubChem (CID 130250049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).