[3-[(4-chloro-2-fluorophenyl)methyl]oxan-3-yl]methanol

C13H16ClFO2 — CID 114113402

IUPAC[3-[(4-chloro-2-fluorophenyl)methyl]oxan-3-yl]methanol
SMILESOCC1(Cc2ccc(Cl)cc2F)CCCOC1
InChIInChI=1S/C13H16ClFO2/c14-11-3-2-10(12(15)6-11)7-13(8-16)4-1-5-17-9-13/h2-3,6,16H,1,4-5,7-9H2
InChIKeyGDGISOLGDDRFHK-UHFFFAOYSA-N
MW258.72 g/mol
LogP2.81
Rot. Bonds3

About [3-[(4-chloro-2-fluorophenyl)methyl]oxan-3-yl]methanol

[3-[(4-chloro-2-fluorophenyl)methyl]oxan-3-yl]methanol (PubChem CID 114113402) has the molecular formula C13H16ClFO2 and a molecular weight of 258.72 g/mol. Its IUPAC name is [3-[(4-chloro-2-fluorophenyl)methyl]oxan-3-yl]methanol.

Molecular Properties

Compound Name[3-[(4-chloro-2-fluorophenyl)methyl]oxan-3-yl]methanol
PubChem CID114113402
Molecular FormulaC13H16ClFO2
Molecular Weight258.72 g/mol
Exact Mass258.08
IUPAC Name[3-[(4-chloro-2-fluorophenyl)methyl]oxan-3-yl]methanol
SMILESOCC1(Cc2ccc(Cl)cc2F)CCCOC1
InChIInChI=1S/C13H16ClFO2/c14-11-3-2-10(12(15)6-11)7-13(8-16)4-1-5-17-9-13/h2-3,6,16H,1,4-5,7-9H2
InChIKeyGDGISOLGDDRFHK-UHFFFAOYSA-N
XLogP2.81
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-chloro-2-fluorophenyl)methyl]oxan-3-yl]methanol?
The IUPAC name of [3-[(4-chloro-2-fluorophenyl)methyl]oxan-3-yl]methanol (CID 114113402) is [3-[(4-chloro-2-fluorophenyl)methyl]oxan-3-yl]methanol.
What is the SMILES notation for [3-[(4-chloro-2-fluorophenyl)methyl]oxan-3-yl]methanol?
The canonical SMILES for [3-[(4-chloro-2-fluorophenyl)methyl]oxan-3-yl]methanol is OCC1(Cc2ccc(Cl)cc2F)CCCOC1.
What is the InChIKey of [3-[(4-chloro-2-fluorophenyl)methyl]oxan-3-yl]methanol?
The InChIKey is GDGISOLGDDRFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO2/c14-11-3-2-10(12(15)6-11)7-13(8-16)4-1-5-17-9-13/h2-3,6,16H,1,4-5,7-9H2.
What are the key properties of [3-[(4-chloro-2-fluorophenyl)methyl]oxan-3-yl]methanol?
[3-[(4-chloro-2-fluorophenyl)methyl]oxan-3-yl]methanol has a molecular weight of 258.72 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chloro-2-fluorophenyl)methyl]oxan-3-yl]methanol is sourced from PubChem (CID 114113402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).