3-[(3-chloro-4-fluorophenyl)methyl]oxan-3-ol

C12H14ClFO2 — CID 103039030

IUPAC3-[(3-chloro-4-fluorophenyl)methyl]oxan-3-ol
SMILESOC1(Cc2ccc(F)c(Cl)c2)CCCOC1
InChIInChI=1S/C12H14ClFO2/c13-10-6-9(2-3-11(10)14)7-12(15)4-1-5-16-8-12/h2-3,6,15H,1,4-5,7-8H2
InChIKeyQBLVSTQRODYNJJ-UHFFFAOYSA-N
MW244.69 g/mol
LogP2.56
Rot. Bonds2

About 3-[(3-chloro-4-fluorophenyl)methyl]oxan-3-ol

3-[(3-chloro-4-fluorophenyl)methyl]oxan-3-ol (PubChem CID 103039030) has the molecular formula C12H14ClFO2 and a molecular weight of 244.69 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methyl]oxan-3-ol.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methyl]oxan-3-ol
PubChem CID103039030
Molecular FormulaC12H14ClFO2
Molecular Weight244.69 g/mol
Exact Mass244.07
IUPAC Name3-[(3-chloro-4-fluorophenyl)methyl]oxan-3-ol
SMILESOC1(Cc2ccc(F)c(Cl)c2)CCCOC1
InChIInChI=1S/C12H14ClFO2/c13-10-6-9(2-3-11(10)14)7-12(15)4-1-5-16-8-12/h2-3,6,15H,1,4-5,7-8H2
InChIKeyQBLVSTQRODYNJJ-UHFFFAOYSA-N
XLogP2.56
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.69
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3,4-difluorophenyl)methyl]oxan-3-ol
CID 82919488
1-[(3-chloro-4-fluorophenyl)methyl]cyclobutan-1-ol
CID 103039079
3-[(4-chloro-3-fluorophenyl)methyl]oxolan-3-ol
CID 107883464
4-[(3-chloro-4-fluorophenyl)methyl]azepan-4-ol
CID 103039159
4-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-ol
CID 103038905
3-[(3,4-dichlorophenyl)methyl]oxolan-3-ol
CID 65145994
4-[(3-chloro-4-fluorophenyl)methyl]oxepan-4-amine
CID 103039274
3-[[(3-chloro-4-fluorophenyl)methylamino]methyl]oxolan-3-ol
CID 113338499
4-[(3-bromo-4-fluorophenyl)methyl]oxepan-4-ol
CID 65079646
3-[(3-aminophenyl)methyl]oxan-3-ol
CID 105460368
[3-[(3-chloro-4-fluorophenyl)methyl]oxetan-3-yl]methanol
CID 116930381
2-chloro-4-[[1-(chloromethyl)cyclobutyl]methyl]-1-fluorobenzene
CID 103042016

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)methyl]oxan-3-ol?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methyl]oxan-3-ol (CID 103039030) is 3-[(3-chloro-4-fluorophenyl)methyl]oxan-3-ol.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methyl]oxan-3-ol?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methyl]oxan-3-ol is OC1(Cc2ccc(F)c(Cl)c2)CCCOC1.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methyl]oxan-3-ol?
The InChIKey is QBLVSTQRODYNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO2/c13-10-6-9(2-3-11(10)14)7-12(15)4-1-5-16-8-12/h2-3,6,15H,1,4-5,7-8H2.
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methyl]oxan-3-ol?
3-[(3-chloro-4-fluorophenyl)methyl]oxan-3-ol has a molecular weight of 244.69 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)methyl]oxan-3-ol is sourced from PubChem (CID 103039030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).