(2,4-difluoro-5-methylphenyl)-(oxan-3-yl)methanol

C13H16F2O2 — CID 79731520

IUPAC(2,4-difluoro-5-methylphenyl)-(oxan-3-yl)methanol
SMILESCc1cc(C(O)C2CCCOC2)c(F)cc1F
InChIInChI=1S/C13H16F2O2/c1-8-5-10(12(15)6-11(8)14)13(16)9-3-2-4-17-7-9/h5-6,9,13,16H,2-4,7H2,1H3
InChIKeyXLAFUVQNSIJNKJ-UHFFFAOYSA-N
MW242.26 g/mol
LogP2.73
Rot. Bonds2

About (2,4-difluoro-5-methylphenyl)-(oxan-3-yl)methanol

(2,4-difluoro-5-methylphenyl)-(oxan-3-yl)methanol (PubChem CID 79731520) has the molecular formula C13H16F2O2 and a molecular weight of 242.26 g/mol. Its IUPAC name is (2,4-difluoro-5-methylphenyl)-(oxan-3-yl)methanol.

Molecular Properties

Compound Name(2,4-difluoro-5-methylphenyl)-(oxan-3-yl)methanol
PubChem CID79731520
Molecular FormulaC13H16F2O2
Molecular Weight242.26 g/mol
Exact Mass242.11
IUPAC Name(2,4-difluoro-5-methylphenyl)-(oxan-3-yl)methanol
SMILESCc1cc(C(O)C2CCCOC2)c(F)cc1F
InChIInChI=1S/C13H16F2O2/c1-8-5-10(12(15)6-11(8)14)13(16)9-3-2-4-17-7-9/h5-6,9,13,16H,2-4,7H2,1H3
InChIKeyXLAFUVQNSIJNKJ-UHFFFAOYSA-N
XLogP2.73
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5-fluoro-2-methylphenyl)-(oxan-3-yl)methanol
CID 63899537
(2,4-difluorophenyl)-(oxan-3-yl)methanol
CID 63014562
(2,3-difluoro-4-methylphenyl)-(oxan-3-yl)methanol
CID 107512213
(2-fluoro-5-methylphenyl)-(oxolan-3-yl)methanol
CID 63893222
(5-bromo-2-methylphenyl)-(oxan-3-yl)methanol
CID 107139423
(2-amino-3-fluorophenyl)-(oxan-3-yl)methanol
CID 105482980
(2,4-difluoro-5-methylphenyl)-(3,4-dimethylcyclohexyl)methanol
CID 115806125
(4-methyl-3-pyridinyl)-(oxan-3-yl)methanol
CID 66273091
(2,4-difluoro-5-methylphenyl)-(4-ethylcyclohexyl)methanol
CID 115807295
(2-chloro-4-fluorophenyl)-(oxan-3-yl)methanol
CID 107136089
(2,5-dichlorophenyl)-(oxan-3-yl)methanol
CID 63013314
(4-methylquinolin-2-yl)-(oxan-3-yl)methanol
CID 107136237

Frequently Asked Questions

What is the IUPAC name of (2,4-difluoro-5-methylphenyl)-(oxan-3-yl)methanol?
The IUPAC name of (2,4-difluoro-5-methylphenyl)-(oxan-3-yl)methanol (CID 79731520) is (2,4-difluoro-5-methylphenyl)-(oxan-3-yl)methanol.
What is the SMILES notation for (2,4-difluoro-5-methylphenyl)-(oxan-3-yl)methanol?
The canonical SMILES for (2,4-difluoro-5-methylphenyl)-(oxan-3-yl)methanol is Cc1cc(C(O)C2CCCOC2)c(F)cc1F.
What is the InChIKey of (2,4-difluoro-5-methylphenyl)-(oxan-3-yl)methanol?
The InChIKey is XLAFUVQNSIJNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2/c1-8-5-10(12(15)6-11(8)14)13(16)9-3-2-4-17-7-9/h5-6,9,13,16H,2-4,7H2,1H3.
What are the key properties of (2,4-difluoro-5-methylphenyl)-(oxan-3-yl)methanol?
(2,4-difluoro-5-methylphenyl)-(oxan-3-yl)methanol has a molecular weight of 242.26 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluoro-5-methylphenyl)-(oxan-3-yl)methanol is sourced from PubChem (CID 79731520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).