2-(3-fluoro-4-methylphenoxy)-5-hydroxycycloheptan-1-one

C14H17FO3 — CID 172617468

IUPAC2-(3-fluoro-4-methylphenoxy)-5-hydroxycycloheptan-1-one
SMILESCc1ccc(OC2CCC(O)CCC2=O)cc1F
InChIInChI=1S/C14H17FO3/c1-9-2-5-11(8-12(9)15)18-14-7-4-10(16)3-6-13(14)17/h2,5,8,10,14,16H,3-4,6-7H2,1H3
InChIKeyYTYLPCIWLQBNGR-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.39
Rot. Bonds2

About 2-(3-fluoro-4-methylphenoxy)-5-hydroxycycloheptan-1-one

2-(3-fluoro-4-methylphenoxy)-5-hydroxycycloheptan-1-one (PubChem CID 172617468) has the molecular formula C14H17FO3 and a molecular weight of 252.28 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylphenoxy)-5-hydroxycycloheptan-1-one.

Molecular Properties

Compound Name2-(3-fluoro-4-methylphenoxy)-5-hydroxycycloheptan-1-one
PubChem CID172617468
Molecular FormulaC14H17FO3
Molecular Weight252.28 g/mol
Exact Mass252.12
IUPAC Name2-(3-fluoro-4-methylphenoxy)-5-hydroxycycloheptan-1-one
SMILESCc1ccc(OC2CCC(O)CCC2=O)cc1F
InChIInChI=1S/C14H17FO3/c1-9-2-5-11(8-12(9)15)18-14-7-4-10(16)3-6-13(14)17/h2,5,8,10,14,16H,3-4,6-7H2,1H3
InChIKeyYTYLPCIWLQBNGR-UHFFFAOYSA-N
XLogP2.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methylphenoxy)-5-hydroxycycloheptan-1-one?
The IUPAC name of 2-(3-fluoro-4-methylphenoxy)-5-hydroxycycloheptan-1-one (CID 172617468) is 2-(3-fluoro-4-methylphenoxy)-5-hydroxycycloheptan-1-one.
What is the SMILES notation for 2-(3-fluoro-4-methylphenoxy)-5-hydroxycycloheptan-1-one?
The canonical SMILES for 2-(3-fluoro-4-methylphenoxy)-5-hydroxycycloheptan-1-one is Cc1ccc(OC2CCC(O)CCC2=O)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methylphenoxy)-5-hydroxycycloheptan-1-one?
The InChIKey is YTYLPCIWLQBNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO3/c1-9-2-5-11(8-12(9)15)18-14-7-4-10(16)3-6-13(14)17/h2,5,8,10,14,16H,3-4,6-7H2,1H3.
What are the key properties of 2-(3-fluoro-4-methylphenoxy)-5-hydroxycycloheptan-1-one?
2-(3-fluoro-4-methylphenoxy)-5-hydroxycycloheptan-1-one has a molecular weight of 252.28 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methylphenoxy)-5-hydroxycycloheptan-1-one is sourced from PubChem (CID 172617468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).