4-ethynyl-3-fluoro-5-methyl-8H-benzo[7]annulene;propane

C17H19F — CID 178161497

IUPAC4-ethynyl-3-fluoro-5-methyl-8H-benzo[7]annulene;propane
SMILESC#Cc1c(F)ccc2c1=C(C)C=CCC=2.CCC
InChIInChI=1S/C14H11F.C3H8/c1-3-12-13(15)9-8-11-7-5-4-6-10(2)14(11)12;1-3-2/h1,4,6-9H,5H2,2H3;3H2,1-2H3
InChIKeyNVSPNJKLJCUFQA-UHFFFAOYSA-N
MW242.34 g/mol
LogP3.13
Rot. Bonds

About 4-ethynyl-3-fluoro-5-methyl-8H-benzo[7]annulene;propane

4-ethynyl-3-fluoro-5-methyl-8H-benzo[7]annulene;propane (PubChem CID 178161497) has the molecular formula C17H19F and a molecular weight of 242.34 g/mol. Its IUPAC name is 4-ethynyl-3-fluoro-5-methyl-8H-benzo[7]annulene;propane.

Molecular Properties

Compound Name4-ethynyl-3-fluoro-5-methyl-8H-benzo[7]annulene;propane
PubChem CID178161497
Molecular FormulaC17H19F
Molecular Weight242.34 g/mol
Exact Mass242.15
IUPAC Name4-ethynyl-3-fluoro-5-methyl-8H-benzo[7]annulene;propane
SMILESC#Cc1c(F)ccc2c1=C(C)C=CCC=2.CCC
InChIInChI=1S/C14H11F.C3H8/c1-3-12-13(15)9-8-11-7-5-4-6-10(2)14(11)12;1-3-2/h1,4,6-9H,5H2,2H3;3H2,1-2H3
InChIKeyNVSPNJKLJCUFQA-UHFFFAOYSA-N
XLogP3.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-3-fluoro-5-methyl-8H-benzo[7]annulene;propane?
The IUPAC name of 4-ethynyl-3-fluoro-5-methyl-8H-benzo[7]annulene;propane (CID 178161497) is 4-ethynyl-3-fluoro-5-methyl-8H-benzo[7]annulene;propane.
What is the SMILES notation for 4-ethynyl-3-fluoro-5-methyl-8H-benzo[7]annulene;propane?
The canonical SMILES for 4-ethynyl-3-fluoro-5-methyl-8H-benzo[7]annulene;propane is C#Cc1c(F)ccc2c1=C(C)C=CCC=2.CCC.
What is the InChIKey of 4-ethynyl-3-fluoro-5-methyl-8H-benzo[7]annulene;propane?
The InChIKey is NVSPNJKLJCUFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F.C3H8/c1-3-12-13(15)9-8-11-7-5-4-6-10(2)14(11)12;1-3-2/h1,4,6-9H,5H2,2H3;3H2,1-2H3.
What are the key properties of 4-ethynyl-3-fluoro-5-methyl-8H-benzo[7]annulene;propane?
4-ethynyl-3-fluoro-5-methyl-8H-benzo[7]annulene;propane has a molecular weight of 242.34 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-3-fluoro-5-methyl-8H-benzo[7]annulene;propane is sourced from PubChem (CID 178161497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).