6-fluoro-3,7-dimethyl-2,3,4,7-tetrahydrocyclohepta[b]pyran

C12H15FO — CID 143728627

IUPAC6-fluoro-3,7-dimethyl-2,3,4,7-tetrahydrocyclohepta[b]pyran
SMILESCC1COC2=C(C=C(F)C(C)C=C2)C1
InChIInChI=1S/C12H15FO/c1-8-5-10-6-11(13)9(2)3-4-12(10)14-7-8/h3-4,6,8-9H,5,7H2,1-2H3
InChIKeyKLSVDOYTEZQEKG-UHFFFAOYSA-N
MW194.25 g/mol
LogP3.36
Rot. Bonds

About 6-fluoro-3,7-dimethyl-2,3,4,7-tetrahydrocyclohepta[b]pyran

6-fluoro-3,7-dimethyl-2,3,4,7-tetrahydrocyclohepta[b]pyran (PubChem CID 143728627) has the molecular formula C12H15FO and a molecular weight of 194.25 g/mol. Its IUPAC name is 6-fluoro-3,7-dimethyl-2,3,4,7-tetrahydrocyclohepta[b]pyran.

Molecular Properties

Compound Name6-fluoro-3,7-dimethyl-2,3,4,7-tetrahydrocyclohepta[b]pyran
PubChem CID143728627
Molecular FormulaC12H15FO
Molecular Weight194.25 g/mol
Exact Mass194.11
IUPAC Name6-fluoro-3,7-dimethyl-2,3,4,7-tetrahydrocyclohepta[b]pyran
SMILESCC1COC2=C(C=C(F)C(C)C=C2)C1
InChIInChI=1S/C12H15FO/c1-8-5-10-6-11(13)9(2)3-4-12(10)14-7-8/h3-4,6,8-9H,5,7H2,1-2H3
InChIKeyKLSVDOYTEZQEKG-UHFFFAOYSA-N
XLogP3.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3,7-dimethyl-2,3,4,7-tetrahydrocyclohepta[b]pyran?
The IUPAC name of 6-fluoro-3,7-dimethyl-2,3,4,7-tetrahydrocyclohepta[b]pyran (CID 143728627) is 6-fluoro-3,7-dimethyl-2,3,4,7-tetrahydrocyclohepta[b]pyran.
What is the SMILES notation for 6-fluoro-3,7-dimethyl-2,3,4,7-tetrahydrocyclohepta[b]pyran?
The canonical SMILES for 6-fluoro-3,7-dimethyl-2,3,4,7-tetrahydrocyclohepta[b]pyran is CC1COC2=C(C=C(F)C(C)C=C2)C1.
What is the InChIKey of 6-fluoro-3,7-dimethyl-2,3,4,7-tetrahydrocyclohepta[b]pyran?
The InChIKey is KLSVDOYTEZQEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO/c1-8-5-10-6-11(13)9(2)3-4-12(10)14-7-8/h3-4,6,8-9H,5,7H2,1-2H3.
What are the key properties of 6-fluoro-3,7-dimethyl-2,3,4,7-tetrahydrocyclohepta[b]pyran?
6-fluoro-3,7-dimethyl-2,3,4,7-tetrahydrocyclohepta[b]pyran has a molecular weight of 194.25 g/mol, XLogP of 3.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3,7-dimethyl-2,3,4,7-tetrahydrocyclohepta[b]pyran is sourced from PubChem (CID 143728627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).