(3-fluoro-4-methylphenyl)-(oxan-3-yl)methanone

C13H15FO2 — CID 107128324

IUPAC(3-fluoro-4-methylphenyl)-(oxan-3-yl)methanone
SMILESCc1ccc(C(=O)C2CCCOC2)cc1F
InChIInChI=1S/C13H15FO2/c1-9-4-5-10(7-12(9)14)13(15)11-3-2-6-16-8-11/h4-5,7,11H,2-3,6,8H2,1H3
InChIKeyTURLVRGPMCMZGI-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.74
Rot. Bonds2

About (3-fluoro-4-methylphenyl)-(oxan-3-yl)methanone

(3-fluoro-4-methylphenyl)-(oxan-3-yl)methanone (PubChem CID 107128324) has the molecular formula C13H15FO2 and a molecular weight of 222.26 g/mol. Its IUPAC name is (3-fluoro-4-methylphenyl)-(oxan-3-yl)methanone.

Molecular Properties

Compound Name(3-fluoro-4-methylphenyl)-(oxan-3-yl)methanone
PubChem CID107128324
Molecular FormulaC13H15FO2
Molecular Weight222.26 g/mol
Exact Mass222.11
IUPAC Name(3-fluoro-4-methylphenyl)-(oxan-3-yl)methanone
SMILESCc1ccc(C(=O)C2CCCOC2)cc1F
InChIInChI=1S/C13H15FO2/c1-9-4-5-10(7-12(9)14)13(15)11-3-2-6-16-8-11/h4-5,7,11H,2-3,6,8H2,1H3
InChIKeyTURLVRGPMCMZGI-UHFFFAOYSA-N
XLogP2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanone
CID 63935252
(3-fluoro-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 79912683
(4-fluoro-2,6-dimethylphenyl)-(oxan-3-yl)methanone
CID 106876876
(3-fluoro-4-methylphenyl)-pyrrolidin-3-ylmethanone
CID 107129727
oxan-3-yl(phenyl)methanone
CID 63011351
(4-chloro-3-methylphenyl)-(oxolan-3-yl)methanone
CID 114972047
(3-chlorophenyl)-(oxan-3-yl)methanone
CID 65332391
[4-(2-aminoethyl)phenyl]-(oxan-3-yl)methanone
CID 107138390
cycloheptyl-(4-fluoro-3-methylphenyl)methanone
CID 65399772
1-(3-fluoro-4-methylphenyl)-3-[methyl(oxolan-3-yl)amino]propan-1-one
CID 82744240
(4-fluoro-2-methylphenyl)-(oxolan-3-yl)methanone
CID 65330614
(4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methanone
CID 107138527

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methylphenyl)-(oxan-3-yl)methanone?
The IUPAC name of (3-fluoro-4-methylphenyl)-(oxan-3-yl)methanone (CID 107128324) is (3-fluoro-4-methylphenyl)-(oxan-3-yl)methanone.
What is the SMILES notation for (3-fluoro-4-methylphenyl)-(oxan-3-yl)methanone?
The canonical SMILES for (3-fluoro-4-methylphenyl)-(oxan-3-yl)methanone is Cc1ccc(C(=O)C2CCCOC2)cc1F.
What is the InChIKey of (3-fluoro-4-methylphenyl)-(oxan-3-yl)methanone?
The InChIKey is TURLVRGPMCMZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2/c1-9-4-5-10(7-12(9)14)13(15)11-3-2-6-16-8-11/h4-5,7,11H,2-3,6,8H2,1H3.
What are the key properties of (3-fluoro-4-methylphenyl)-(oxan-3-yl)methanone?
(3-fluoro-4-methylphenyl)-(oxan-3-yl)methanone has a molecular weight of 222.26 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methylphenyl)-(oxan-3-yl)methanone is sourced from PubChem (CID 107128324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).