6-[1-chloro-3-(2,2-difluoroethoxy)propyl]-3-methyl-1,3-benzoxazol-2-one

C13H14ClF2NO3 — CID 103211053

IUPAC6-[1-chloro-3-(2,2-difluoroethoxy)propyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(Cl)CCOCC(F)F)ccc21
InChIInChI=1S/C13H14ClF2NO3/c1-17-10-3-2-8(6-11(10)20-13(17)18)9(14)4-5-19-7-12(15)16/h2-3,6,9,12H,4-5,7H2,1H3
InChIKeyZSRQUEXYHJJCKV-UHFFFAOYSA-N
MW305.71 g/mol
LogP3.08
Rot. Bonds6

About 6-[1-chloro-3-(2,2-difluoroethoxy)propyl]-3-methyl-1,3-benzoxazol-2-one

6-[1-chloro-3-(2,2-difluoroethoxy)propyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 103211053) has the molecular formula C13H14ClF2NO3 and a molecular weight of 305.71 g/mol. Its IUPAC name is 6-[1-chloro-3-(2,2-difluoroethoxy)propyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[1-chloro-3-(2,2-difluoroethoxy)propyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID103211053
Molecular FormulaC13H14ClF2NO3
Molecular Weight305.71 g/mol
Exact Mass305.06
IUPAC Name6-[1-chloro-3-(2,2-difluoroethoxy)propyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(Cl)CCOCC(F)F)ccc21
InChIInChI=1S/C13H14ClF2NO3/c1-17-10-3-2-8(6-11(10)20-13(17)18)9(14)4-5-19-7-12(15)16/h2-3,6,9,12H,4-5,7H2,1H3
InChIKeyZSRQUEXYHJJCKV-UHFFFAOYSA-N
XLogP3.08
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.71
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[1-chloro-3-(2,2-difluoroethoxy)propyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[1-chloro-3-(2,2-difluoroethoxy)propyl]-3-methyl-1,3-benzoxazol-2-one (CID 103211053) is 6-[1-chloro-3-(2,2-difluoroethoxy)propyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[1-chloro-3-(2,2-difluoroethoxy)propyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[1-chloro-3-(2,2-difluoroethoxy)propyl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C(Cl)CCOCC(F)F)ccc21.
What is the InChIKey of 6-[1-chloro-3-(2,2-difluoroethoxy)propyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is ZSRQUEXYHJJCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2NO3/c1-17-10-3-2-8(6-11(10)20-13(17)18)9(14)4-5-19-7-12(15)16/h2-3,6,9,12H,4-5,7H2,1H3.
What are the key properties of 6-[1-chloro-3-(2,2-difluoroethoxy)propyl]-3-methyl-1,3-benzoxazol-2-one?
6-[1-chloro-3-(2,2-difluoroethoxy)propyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 305.71 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-chloro-3-(2,2-difluoroethoxy)propyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 103211053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).