7,9-difluoro-3-(4-methylcycloheptyl)-2,3,4,5-tetrahydrocyclohepta[b]pyran

C18H24F2O — CID 143211279

IUPAC7,9-difluoro-3-(4-methylcycloheptyl)-2,3,4,5-tetrahydrocyclohepta[b]pyran
SMILESCC1CCCC(C2COC3=C(CC=C(F)C=C3F)C2)CC1
InChIInChI=1S/C18H24F2O/c1-12-3-2-4-13(6-5-12)15-9-14-7-8-16(19)10-17(20)18(14)21-11-15/h8,10,12-13,15H,2-7,9,11H2,1H3
InChIKeyRPFBFJBKGHTEMG-UHFFFAOYSA-N
MW294.38 g/mol
LogP5.60
Rot. Bonds1

About 7,9-difluoro-3-(4-methylcycloheptyl)-2,3,4,5-tetrahydrocyclohepta[b]pyran

7,9-difluoro-3-(4-methylcycloheptyl)-2,3,4,5-tetrahydrocyclohepta[b]pyran (PubChem CID 143211279) has the molecular formula C18H24F2O and a molecular weight of 294.38 g/mol. Its IUPAC name is 7,9-difluoro-3-(4-methylcycloheptyl)-2,3,4,5-tetrahydrocyclohepta[b]pyran.

Molecular Properties

Compound Name7,9-difluoro-3-(4-methylcycloheptyl)-2,3,4,5-tetrahydrocyclohepta[b]pyran
PubChem CID143211279
Molecular FormulaC18H24F2O
Molecular Weight294.38 g/mol
Exact Mass294.18
IUPAC Name7,9-difluoro-3-(4-methylcycloheptyl)-2,3,4,5-tetrahydrocyclohepta[b]pyran
SMILESCC1CCCC(C2COC3=C(CC=C(F)C=C3F)C2)CC1
InChIInChI=1S/C18H24F2O/c1-12-3-2-4-13(6-5-12)15-9-14-7-8-16(19)10-17(20)18(14)21-11-15/h8,10,12-13,15H,2-7,9,11H2,1H3
InChIKeyRPFBFJBKGHTEMG-UHFFFAOYSA-N
XLogP5.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.38
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7,9-difluoro-3-(4-methylcycloheptyl)-2,3,4,5-tetrahydrocyclohepta[b]pyran?
The IUPAC name of 7,9-difluoro-3-(4-methylcycloheptyl)-2,3,4,5-tetrahydrocyclohepta[b]pyran (CID 143211279) is 7,9-difluoro-3-(4-methylcycloheptyl)-2,3,4,5-tetrahydrocyclohepta[b]pyran.
What is the SMILES notation for 7,9-difluoro-3-(4-methylcycloheptyl)-2,3,4,5-tetrahydrocyclohepta[b]pyran?
The canonical SMILES for 7,9-difluoro-3-(4-methylcycloheptyl)-2,3,4,5-tetrahydrocyclohepta[b]pyran is CC1CCCC(C2COC3=C(CC=C(F)C=C3F)C2)CC1.
What is the InChIKey of 7,9-difluoro-3-(4-methylcycloheptyl)-2,3,4,5-tetrahydrocyclohepta[b]pyran?
The InChIKey is RPFBFJBKGHTEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2O/c1-12-3-2-4-13(6-5-12)15-9-14-7-8-16(19)10-17(20)18(14)21-11-15/h8,10,12-13,15H,2-7,9,11H2,1H3.
What are the key properties of 7,9-difluoro-3-(4-methylcycloheptyl)-2,3,4,5-tetrahydrocyclohepta[b]pyran?
7,9-difluoro-3-(4-methylcycloheptyl)-2,3,4,5-tetrahydrocyclohepta[b]pyran has a molecular weight of 294.38 g/mol, XLogP of 5.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-difluoro-3-(4-methylcycloheptyl)-2,3,4,5-tetrahydrocyclohepta[b]pyran is sourced from PubChem (CID 143211279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).