4,5,6,7-tetrafluoro-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,15,17,19,21-decaene

C21H10F4O — CID 102389685

IUPAC4,5,6,7-tetrafluoro-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,15,17,19,21-decaene
SMILESFc1c(F)c(F)c2c3c(ccc2c1F)OCc1ccc2ccccc2c1-3
InChIInChI=1S/C21H10F4O/c22-18-13-7-8-14-17(16(13)19(23)21(25)20(18)24)15-11(9-26-14)6-5-10-3-1-2-4-12(10)15/h1-8H,9H2
InChIKeyCTSAWXKBTDLADQ-UHFFFAOYSA-N
MW354.30 g/mol
LogP6.11
Rot. Bonds

About 4,5,6,7-tetrafluoro-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,15,17,19,21-decaene

4,5,6,7-tetrafluoro-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,15,17,19,21-decaene (PubChem CID 102389685) has the molecular formula C21H10F4O and a molecular weight of 354.30 g/mol. Its IUPAC name is 4,5,6,7-tetrafluoro-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,15,17,19,21-decaene.

Molecular Properties

Compound Name4,5,6,7-tetrafluoro-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,15,17,19,21-decaene
PubChem CID102389685
Molecular FormulaC21H10F4O
Molecular Weight354.30 g/mol
Exact Mass354.07
IUPAC Name4,5,6,7-tetrafluoro-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,15,17,19,21-decaene
SMILESFc1c(F)c(F)c2c3c(ccc2c1F)OCc1ccc2ccccc2c1-3
InChIInChI=1S/C21H10F4O/c22-18-13-7-8-14-17(16(13)19(23)21(25)20(18)24)15-11(9-26-14)6-5-10-3-1-2-4-12(10)15/h1-8H,9H2
InChIKeyCTSAWXKBTDLADQ-UHFFFAOYSA-N
XLogP6.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.30
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4,5,6,7-tetrafluoro-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,15,17,19,21-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrafluoro-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,15,17,19,21-decaene?
The IUPAC name of 4,5,6,7-tetrafluoro-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,15,17,19,21-decaene (CID 102389685) is 4,5,6,7-tetrafluoro-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,15,17,19,21-decaene.
What is the SMILES notation for 4,5,6,7-tetrafluoro-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,15,17,19,21-decaene?
The canonical SMILES for 4,5,6,7-tetrafluoro-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,15,17,19,21-decaene is Fc1c(F)c(F)c2c3c(ccc2c1F)OCc1ccc2ccccc2c1-3.
What is the InChIKey of 4,5,6,7-tetrafluoro-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,15,17,19,21-decaene?
The InChIKey is CTSAWXKBTDLADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10F4O/c22-18-13-7-8-14-17(16(13)19(23)21(25)20(18)24)15-11(9-26-14)6-5-10-3-1-2-4-12(10)15/h1-8H,9H2.
What are the key properties of 4,5,6,7-tetrafluoro-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,15,17,19,21-decaene?
4,5,6,7-tetrafluoro-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,15,17,19,21-decaene has a molecular weight of 354.30 g/mol, XLogP of 6.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrafluoro-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,15,17,19,21-decaene is sourced from PubChem (CID 102389685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).