2-chloro-1-[4-(difluoromethoxy)-3-[4-(difluoromethoxy)phenyl]phenyl]ethanone

C16H11ClF4O3 — CID 57199478

IUPAC2-chloro-1-[4-(difluoromethoxy)-3-[4-(difluoromethoxy)phenyl]phenyl]ethanone
SMILESO=C(CCl)c1ccc(OC(F)F)c(-c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C16H11ClF4O3/c17-8-13(22)10-3-6-14(24-16(20)21)12(7-10)9-1-4-11(5-2-9)23-15(18)19/h1-7,15-16H,8H2
InChIKeyMSOKEJHXWNLALL-UHFFFAOYSA-N
MW362.71 g/mol
LogP4.98
Rot. Bonds7

About 2-chloro-1-[4-(difluoromethoxy)-3-[4-(difluoromethoxy)phenyl]phenyl]ethanone

2-chloro-1-[4-(difluoromethoxy)-3-[4-(difluoromethoxy)phenyl]phenyl]ethanone (PubChem CID 57199478) has the molecular formula C16H11ClF4O3 and a molecular weight of 362.71 g/mol. Its IUPAC name is 2-chloro-1-[4-(difluoromethoxy)-3-[4-(difluoromethoxy)phenyl]phenyl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(difluoromethoxy)-3-[4-(difluoromethoxy)phenyl]phenyl]ethanone
PubChem CID57199478
Molecular FormulaC16H11ClF4O3
Molecular Weight362.71 g/mol
Exact Mass362.03
IUPAC Name2-chloro-1-[4-(difluoromethoxy)-3-[4-(difluoromethoxy)phenyl]phenyl]ethanone
SMILESO=C(CCl)c1ccc(OC(F)F)c(-c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C16H11ClF4O3/c17-8-13(22)10-3-6-14(24-16(20)21)12(7-10)9-1-4-11(5-2-9)23-15(18)19/h1-7,15-16H,8H2
InChIKeyMSOKEJHXWNLALL-UHFFFAOYSA-N
XLogP4.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.71
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]ethanone
CID 170997940
N-(2-chloroacetyl)-4-(difluoromethoxy)benzamide
CID 2366971
5-chloro-2-[2-[4-(difluoromethoxy)phenyl]-2-oxoethoxy]benzamide
CID 26961842
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612428
N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-3-fluoro-4-methoxybenzamide
CID 24513384
1-[4-(difluoromethoxy)-3-iodophenyl]propan-1-one
CID 118813012
3,4-bis[4-(difluoromethoxy)phenyl]-1H-pyrrole
CID 151277815
N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-3-methylbutanamide
CID 24576079
N-(5-chloropentan-2-yl)-4-(difluoromethoxy)benzamide
CID 114305939
3-bromo-1-[4-(difluoromethoxy)-3-fluorophenyl]propan-1-one
CID 134625396
4-(difluoromethoxy)-3-thiophen-2-ylbenzoic acid
CID 82093065
1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione
CID 19588274

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(difluoromethoxy)-3-[4-(difluoromethoxy)phenyl]phenyl]ethanone?
The IUPAC name of 2-chloro-1-[4-(difluoromethoxy)-3-[4-(difluoromethoxy)phenyl]phenyl]ethanone (CID 57199478) is 2-chloro-1-[4-(difluoromethoxy)-3-[4-(difluoromethoxy)phenyl]phenyl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(difluoromethoxy)-3-[4-(difluoromethoxy)phenyl]phenyl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(difluoromethoxy)-3-[4-(difluoromethoxy)phenyl]phenyl]ethanone is O=C(CCl)c1ccc(OC(F)F)c(-c2ccc(OC(F)F)cc2)c1.
What is the InChIKey of 2-chloro-1-[4-(difluoromethoxy)-3-[4-(difluoromethoxy)phenyl]phenyl]ethanone?
The InChIKey is MSOKEJHXWNLALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF4O3/c17-8-13(22)10-3-6-14(24-16(20)21)12(7-10)9-1-4-11(5-2-9)23-15(18)19/h1-7,15-16H,8H2.
What are the key properties of 2-chloro-1-[4-(difluoromethoxy)-3-[4-(difluoromethoxy)phenyl]phenyl]ethanone?
2-chloro-1-[4-(difluoromethoxy)-3-[4-(difluoromethoxy)phenyl]phenyl]ethanone has a molecular weight of 362.71 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(difluoromethoxy)-3-[4-(difluoromethoxy)phenyl]phenyl]ethanone is sourced from PubChem (CID 57199478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).