(2S,4R)-3,3-difluorotetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene

C16H12F2 — CID 59040472

IUPAC(2S,4R)-3,3-difluorotetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene
SMILESFC1(F)[C@@H]2c3ccccc3Cc3ccccc3[C@@H]21
InChIInChI=1S/C16H12F2/c17-16(18)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15(14)16/h1-8,14-15H,9H2/t14-,15+
InChIKeyMCEKPQIEQNCWKR-GASCZTMLSA-N
MW242.27 g/mol
LogP4.11
Rot. Bonds

About (2S,4R)-3,3-difluorotetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene

(2S,4R)-3,3-difluorotetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene (PubChem CID 59040472) has the molecular formula C16H12F2 and a molecular weight of 242.27 g/mol. Its IUPAC name is (2S,4R)-3,3-difluorotetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene.

Molecular Properties

Compound Name(2S,4R)-3,3-difluorotetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene
PubChem CID59040472
Molecular FormulaC16H12F2
Molecular Weight242.27 g/mol
Exact Mass242.09
IUPAC Name(2S,4R)-3,3-difluorotetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene
SMILESFC1(F)[C@@H]2c3ccccc3Cc3ccccc3[C@@H]21
InChIInChI=1S/C16H12F2/c17-16(18)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15(14)16/h1-8,14-15H,9H2/t14-,15+
InChIKeyMCEKPQIEQNCWKR-GASCZTMLSA-N
XLogP4.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-3,3-difluorotetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene?
The IUPAC name of (2S,4R)-3,3-difluorotetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene (CID 59040472) is (2S,4R)-3,3-difluorotetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene.
What is the SMILES notation for (2S,4R)-3,3-difluorotetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene?
The canonical SMILES for (2S,4R)-3,3-difluorotetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene is FC1(F)[C@@H]2c3ccccc3Cc3ccccc3[C@@H]21.
What is the InChIKey of (2S,4R)-3,3-difluorotetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene?
The InChIKey is MCEKPQIEQNCWKR-GASCZTMLSA-N. The full InChI is InChI=1S/C16H12F2/c17-16(18)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15(14)16/h1-8,14-15H,9H2/t14-,15+.
What are the key properties of (2S,4R)-3,3-difluorotetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene?
(2S,4R)-3,3-difluorotetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene has a molecular weight of 242.27 g/mol, XLogP of 4.11, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-3,3-difluorotetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene is sourced from PubChem (CID 59040472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).