(4-fluoro-2,6-dimethylphenyl)-(oxan-3-yl)methanone

C14H17FO2 — CID 106876876

IUPAC(4-fluoro-2,6-dimethylphenyl)-(oxan-3-yl)methanone
SMILESCc1cc(F)cc(C)c1C(=O)C1CCCOC1
InChIInChI=1S/C14H17FO2/c1-9-6-12(15)7-10(2)13(9)14(16)11-4-3-5-17-8-11/h6-7,11H,3-5,8H2,1-2H3
InChIKeyJEBXTNLCJFNODL-UHFFFAOYSA-N
MW236.29 g/mol
LogP3.05
Rot. Bonds2

About (4-fluoro-2,6-dimethylphenyl)-(oxan-3-yl)methanone

(4-fluoro-2,6-dimethylphenyl)-(oxan-3-yl)methanone (PubChem CID 106876876) has the molecular formula C14H17FO2 and a molecular weight of 236.29 g/mol. Its IUPAC name is (4-fluoro-2,6-dimethylphenyl)-(oxan-3-yl)methanone.

Molecular Properties

Compound Name(4-fluoro-2,6-dimethylphenyl)-(oxan-3-yl)methanone
PubChem CID106876876
Molecular FormulaC14H17FO2
Molecular Weight236.29 g/mol
Exact Mass236.12
IUPAC Name(4-fluoro-2,6-dimethylphenyl)-(oxan-3-yl)methanone
SMILESCc1cc(F)cc(C)c1C(=O)C1CCCOC1
InChIInChI=1S/C14H17FO2/c1-9-6-12(15)7-10(2)13(9)14(16)11-4-3-5-17-8-11/h6-7,11H,3-5,8H2,1-2H3
InChIKeyJEBXTNLCJFNODL-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-fluoro-4-methylphenyl)-(oxan-3-yl)methanone
CID 107128324
(2-fluoro-4,6-dimethylphenyl)-(oxolan-3-yl)methanone
CID 106880808
(4-fluoro-2-methylphenyl)-(oxolan-3-yl)methanone
CID 65330614
(2,6-dichlorophenyl)-(oxan-3-yl)methanone
CID 107138536
(4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methanone
CID 107138527
(5-methylfuran-2-yl)-(oxan-3-yl)methanone
CID 63011733
(2-bromo-5-methylphenyl)-(oxan-3-yl)methanone
CID 107138551
oxan-3-yl(phenyl)methanone
CID 63011351
1-methyl-4-(oxane-3-carbonyl)pyrrole-2-carboxylic acid
CID 63010346
N-(4-bromo-3,5-dimethylphenyl)oxane-3-carboxamide
CID 106491147
2-bicyclo[2.2.1]heptanyl-(4-fluoro-2,6-dimethylphenyl)methanone
CID 106876825
(1,3-dimethylpyrazol-4-yl)-(oxan-3-yl)methanone
CID 107138570

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2,6-dimethylphenyl)-(oxan-3-yl)methanone?
The IUPAC name of (4-fluoro-2,6-dimethylphenyl)-(oxan-3-yl)methanone (CID 106876876) is (4-fluoro-2,6-dimethylphenyl)-(oxan-3-yl)methanone.
What is the SMILES notation for (4-fluoro-2,6-dimethylphenyl)-(oxan-3-yl)methanone?
The canonical SMILES for (4-fluoro-2,6-dimethylphenyl)-(oxan-3-yl)methanone is Cc1cc(F)cc(C)c1C(=O)C1CCCOC1.
What is the InChIKey of (4-fluoro-2,6-dimethylphenyl)-(oxan-3-yl)methanone?
The InChIKey is JEBXTNLCJFNODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO2/c1-9-6-12(15)7-10(2)13(9)14(16)11-4-3-5-17-8-11/h6-7,11H,3-5,8H2,1-2H3.
What are the key properties of (4-fluoro-2,6-dimethylphenyl)-(oxan-3-yl)methanone?
(4-fluoro-2,6-dimethylphenyl)-(oxan-3-yl)methanone has a molecular weight of 236.29 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2,6-dimethylphenyl)-(oxan-3-yl)methanone is sourced from PubChem (CID 106876876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).