2-[3-chloro-3-(4-fluoronaphthalen-1-yl)propyl]oxolane

C17H18ClFO — CID 65158032

IUPAC2-[3-chloro-3-(4-fluoronaphthalen-1-yl)propyl]oxolane
SMILESFc1ccc(C(Cl)CCC2CCCO2)c2ccccc12
InChIInChI=1S/C17H18ClFO/c18-16(9-7-12-4-3-11-20-12)14-8-10-17(19)15-6-2-1-5-13(14)15/h1-2,5-6,8,10,12,16H,3-4,7,9,11H2
InChIKeyKQLBHOMWUCEEAP-UHFFFAOYSA-N
MW292.78 g/mol
LogP5.22
Rot. Bonds4

About 2-[3-chloro-3-(4-fluoronaphthalen-1-yl)propyl]oxolane

2-[3-chloro-3-(4-fluoronaphthalen-1-yl)propyl]oxolane (PubChem CID 65158032) has the molecular formula C17H18ClFO and a molecular weight of 292.78 g/mol. Its IUPAC name is 2-[3-chloro-3-(4-fluoronaphthalen-1-yl)propyl]oxolane.

Molecular Properties

Compound Name2-[3-chloro-3-(4-fluoronaphthalen-1-yl)propyl]oxolane
PubChem CID65158032
Molecular FormulaC17H18ClFO
Molecular Weight292.78 g/mol
Exact Mass292.10
IUPAC Name2-[3-chloro-3-(4-fluoronaphthalen-1-yl)propyl]oxolane
SMILESFc1ccc(C(Cl)CCC2CCCO2)c2ccccc12
InChIInChI=1S/C17H18ClFO/c18-16(9-7-12-4-3-11-20-12)14-8-10-17(19)15-6-2-1-5-13(14)15/h1-2,5-6,8,10,12,16H,3-4,7,9,11H2
InChIKeyKQLBHOMWUCEEAP-UHFFFAOYSA-N
XLogP5.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.78
LogP ≤ 55.22
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 2-[3-chloro-3-(4-fluoronaphthalen-1-yl)propyl]oxolane?
The IUPAC name of 2-[3-chloro-3-(4-fluoronaphthalen-1-yl)propyl]oxolane (CID 65158032) is 2-[3-chloro-3-(4-fluoronaphthalen-1-yl)propyl]oxolane.
What is the SMILES notation for 2-[3-chloro-3-(4-fluoronaphthalen-1-yl)propyl]oxolane?
The canonical SMILES for 2-[3-chloro-3-(4-fluoronaphthalen-1-yl)propyl]oxolane is Fc1ccc(C(Cl)CCC2CCCO2)c2ccccc12.
What is the InChIKey of 2-[3-chloro-3-(4-fluoronaphthalen-1-yl)propyl]oxolane?
The InChIKey is KQLBHOMWUCEEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFO/c18-16(9-7-12-4-3-11-20-12)14-8-10-17(19)15-6-2-1-5-13(14)15/h1-2,5-6,8,10,12,16H,3-4,7,9,11H2.
What are the key properties of 2-[3-chloro-3-(4-fluoronaphthalen-1-yl)propyl]oxolane?
2-[3-chloro-3-(4-fluoronaphthalen-1-yl)propyl]oxolane has a molecular weight of 292.78 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-3-(4-fluoronaphthalen-1-yl)propyl]oxolane is sourced from PubChem (CID 65158032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).