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

C10H6ClF5O3 — CID 170997940

IUPAC2-chloro-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(CCl)c1ccc(OC(F)(F)F)cc1OC(F)F
InChIInChI=1S/C10H6ClF5O3/c11-4-7(17)6-2-1-5(19-10(14,15)16)3-8(6)18-9(12)13/h1-3,9H,4H2
InChIKeyBVRZGFINXBCZOR-UHFFFAOYSA-N
MW304.60 g/mol
LogP3.61
Rot. Bonds5

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

2-chloro-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 170997940) has the molecular formula C10H6ClF5O3 and a molecular weight of 304.60 g/mol. Its IUPAC name is 2-chloro-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]ethanone
PubChem CID170997940
Molecular FormulaC10H6ClF5O3
Molecular Weight304.60 g/mol
Exact Mass303.99
IUPAC Name2-chloro-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(CCl)c1ccc(OC(F)(F)F)cc1OC(F)F
InChIInChI=1S/C10H6ClF5O3/c11-4-7(17)6-2-1-5(19-10(14,15)16)3-8(6)18-9(12)13/h1-3,9H,4H2
InChIKeyBVRZGFINXBCZOR-UHFFFAOYSA-N
XLogP3.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.60
LogP ≤ 53.61
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

1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-1-one
CID 118808993
2-chloro-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]ethanone
CID 170998248
2-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]acetic acid
CID 170998746
2-(difluoromethoxy)-5-(trifluoromethoxy)benzoyl chloride
CID 170997841
2-(2-chloroacetyl)-5-(trifluoromethoxy)benzonitrile
CID 171028572
2-chloro-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone
CID 171028738
3-chloro-1-[2-(difluoromethyl)-4-(trifluoromethoxy)phenyl]propan-1-one
CID 134625807
3-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propanoic acid
CID 134621121
2-chloro-1-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone
CID 170998989
2-(difluoromethoxy)-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 170997860
2-(difluoromethoxy)-4-(trifluoromethoxy)aniline
CID 134617226
2-(difluoromethoxy)-N,N-dimethyl-4-(trifluoromethoxy)aniline
CID 165350168

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 2-chloro-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]ethanone (CID 170997940) is 2-chloro-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2-chloro-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2-chloro-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]ethanone is O=C(CCl)c1ccc(OC(F)(F)F)cc1OC(F)F.
What is the InChIKey of 2-chloro-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is BVRZGFINXBCZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF5O3/c11-4-7(17)6-2-1-5(19-10(14,15)16)3-8(6)18-9(12)13/h1-3,9H,4H2.
What are the key properties of 2-chloro-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]ethanone?
2-chloro-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 304.60 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 170997940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).