3-[(3-chloro-4-fluorophenyl)methyl]-3-(chloromethyl)-2-methyloxolane

C13H15Cl2FO — CID 103042110

IUPAC3-[(3-chloro-4-fluorophenyl)methyl]-3-(chloromethyl)-2-methyloxolane
SMILESCC1OCCC1(CCl)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15Cl2FO/c1-9-13(8-14,4-5-17-9)7-10-2-3-12(16)11(15)6-10/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyNUUIOQWUHSIDGI-UHFFFAOYSA-N
MW277.17 g/mol
LogP4.06
Rot. Bonds3

About 3-[(3-chloro-4-fluorophenyl)methyl]-3-(chloromethyl)-2-methyloxolane

3-[(3-chloro-4-fluorophenyl)methyl]-3-(chloromethyl)-2-methyloxolane (PubChem CID 103042110) has the molecular formula C13H15Cl2FO and a molecular weight of 277.17 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methyl]-3-(chloromethyl)-2-methyloxolane.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methyl]-3-(chloromethyl)-2-methyloxolane
PubChem CID103042110
Molecular FormulaC13H15Cl2FO
Molecular Weight277.17 g/mol
Exact Mass276.05
IUPAC Name3-[(3-chloro-4-fluorophenyl)methyl]-3-(chloromethyl)-2-methyloxolane
SMILESCC1OCCC1(CCl)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15Cl2FO/c1-9-13(8-14,4-5-17-9)7-10-2-3-12(16)11(15)6-10/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyNUUIOQWUHSIDGI-UHFFFAOYSA-N
XLogP4.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.17
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)methyl]-3-(chloromethyl)-2-methyloxolane?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methyl]-3-(chloromethyl)-2-methyloxolane (CID 103042110) is 3-[(3-chloro-4-fluorophenyl)methyl]-3-(chloromethyl)-2-methyloxolane.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methyl]-3-(chloromethyl)-2-methyloxolane?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methyl]-3-(chloromethyl)-2-methyloxolane is CC1OCCC1(CCl)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methyl]-3-(chloromethyl)-2-methyloxolane?
The InChIKey is NUUIOQWUHSIDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2FO/c1-9-13(8-14,4-5-17-9)7-10-2-3-12(16)11(15)6-10/h2-3,6,9H,4-5,7-8H2,1H3.
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methyl]-3-(chloromethyl)-2-methyloxolane?
3-[(3-chloro-4-fluorophenyl)methyl]-3-(chloromethyl)-2-methyloxolane has a molecular weight of 277.17 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)methyl]-3-(chloromethyl)-2-methyloxolane is sourced from PubChem (CID 103042110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).