4-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethyloxan-4-ol

C14H18ClFO2 — CID 114012555

IUPAC4-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethyloxan-4-ol
SMILESCC1(C)CC(O)(Cc2ccc(Cl)c(F)c2)CCO1
InChIInChI=1S/C14H18ClFO2/c1-13(2)9-14(17,5-6-18-13)8-10-3-4-11(15)12(16)7-10/h3-4,7,17H,5-6,8-9H2,1-2H3
InChIKeyRKVBLNBOTJWBHN-UHFFFAOYSA-N
MW272.75 g/mol
LogP3.34
Rot. Bonds2

About 4-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethyloxan-4-ol

4-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethyloxan-4-ol (PubChem CID 114012555) has the molecular formula C14H18ClFO2 and a molecular weight of 272.75 g/mol. Its IUPAC name is 4-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethyloxan-4-ol.

Molecular Properties

Compound Name4-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethyloxan-4-ol
PubChem CID114012555
Molecular FormulaC14H18ClFO2
Molecular Weight272.75 g/mol
Exact Mass272.10
IUPAC Name4-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethyloxan-4-ol
SMILESCC1(C)CC(O)(Cc2ccc(Cl)c(F)c2)CCO1
InChIInChI=1S/C14H18ClFO2/c1-13(2)9-14(17,5-6-18-13)8-10-3-4-11(15)12(16)7-10/h3-4,7,17H,5-6,8-9H2,1-2H3
InChIKeyRKVBLNBOTJWBHN-UHFFFAOYSA-N
XLogP3.34
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-chloro-3-fluorophenyl)methyl]oxolan-3-ol
CID 107883464
4-[(4-iodophenyl)methyl]-2,2-dimethyloxan-4-ol
CID 65478285
1-[(4-chloro-3-fluorophenyl)methyl]cycloheptan-1-ol
CID 107883416
1-[(4-chloro-3-fluorophenyl)methyl]cyclohexan-1-ol
CID 107883405
1-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethylcyclopentan-1-ol
CID 107883637
4-tert-butyl-1-[(4-chloro-3-fluorophenyl)methyl]cyclohexan-1-ol
CID 107883412
4-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)oxane
CID 107893120
3-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylthian-3-ol
CID 114012564
1-[(3-chloro-4-fluorophenyl)methyl]cyclobutan-1-ol
CID 103039079
4-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-ol
CID 103038905
2,2-dimethyl-4-(thiophen-2-ylmethyl)oxan-4-ol
CID 65149211
1-[(4-chloro-3-fluorophenyl)methyl]-4-(propylamino)cyclohexan-1-ol
CID 107889043

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethyloxan-4-ol?
The IUPAC name of 4-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethyloxan-4-ol (CID 114012555) is 4-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethyloxan-4-ol.
What is the SMILES notation for 4-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethyloxan-4-ol?
The canonical SMILES for 4-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethyloxan-4-ol is CC1(C)CC(O)(Cc2ccc(Cl)c(F)c2)CCO1.
What is the InChIKey of 4-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethyloxan-4-ol?
The InChIKey is RKVBLNBOTJWBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFO2/c1-13(2)9-14(17,5-6-18-13)8-10-3-4-11(15)12(16)7-10/h3-4,7,17H,5-6,8-9H2,1-2H3.
What are the key properties of 4-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethyloxan-4-ol?
4-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethyloxan-4-ol has a molecular weight of 272.75 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethyloxan-4-ol is sourced from PubChem (CID 114012555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).