3-chloro-1,1-difluoro-1-(2-methoxyphenyl)propan-2-one

C10H9ClF2O2 — CID 91927385

IUPAC3-chloro-1,1-difluoro-1-(2-methoxyphenyl)propan-2-one
SMILESCOc1ccccc1C(F)(F)C(=O)CCl
InChIInChI=1S/C10H9ClF2O2/c1-15-8-5-3-2-4-7(8)10(12,13)9(14)6-11/h2-5H,6H2,1H3
InChIKeyNTMPUVHXHIBTPR-UHFFFAOYSA-N
MW234.63 g/mol
LogP2.59
Rot. Bonds4

About 3-chloro-1,1-difluoro-1-(2-methoxyphenyl)propan-2-one

3-chloro-1,1-difluoro-1-(2-methoxyphenyl)propan-2-one (PubChem CID 91927385) has the molecular formula C10H9ClF2O2 and a molecular weight of 234.63 g/mol. Its IUPAC name is 3-chloro-1,1-difluoro-1-(2-methoxyphenyl)propan-2-one.

Molecular Properties

Compound Name3-chloro-1,1-difluoro-1-(2-methoxyphenyl)propan-2-one
PubChem CID91927385
Molecular FormulaC10H9ClF2O2
Molecular Weight234.63 g/mol
Exact Mass234.03
IUPAC Name3-chloro-1,1-difluoro-1-(2-methoxyphenyl)propan-2-one
SMILESCOc1ccccc1C(F)(F)C(=O)CCl
InChIInChI=1S/C10H9ClF2O2/c1-15-8-5-3-2-4-7(8)10(12,13)9(14)6-11/h2-5H,6H2,1H3
InChIKeyNTMPUVHXHIBTPR-UHFFFAOYSA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.63
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chloro-1,1-difluoro-1-(2-methoxyphenyl)propan-2-one?
The IUPAC name of 3-chloro-1,1-difluoro-1-(2-methoxyphenyl)propan-2-one (CID 91927385) is 3-chloro-1,1-difluoro-1-(2-methoxyphenyl)propan-2-one.
What is the SMILES notation for 3-chloro-1,1-difluoro-1-(2-methoxyphenyl)propan-2-one?
The canonical SMILES for 3-chloro-1,1-difluoro-1-(2-methoxyphenyl)propan-2-one is COc1ccccc1C(F)(F)C(=O)CCl.
What is the InChIKey of 3-chloro-1,1-difluoro-1-(2-methoxyphenyl)propan-2-one?
The InChIKey is NTMPUVHXHIBTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2O2/c1-15-8-5-3-2-4-7(8)10(12,13)9(14)6-11/h2-5H,6H2,1H3.
What are the key properties of 3-chloro-1,1-difluoro-1-(2-methoxyphenyl)propan-2-one?
3-chloro-1,1-difluoro-1-(2-methoxyphenyl)propan-2-one has a molecular weight of 234.63 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,1-difluoro-1-(2-methoxyphenyl)propan-2-one is sourced from PubChem (CID 91927385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).