1-[4-chloro-2-(difluoromethoxy)phenyl]prop-2-en-1-one

C10H7ClF2O2 — CID 139947231

IUPAC1-[4-chloro-2-(difluoromethoxy)phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1ccc(Cl)cc1OC(F)F
InChIInChI=1S/C10H7ClF2O2/c1-2-8(14)7-4-3-6(11)5-9(7)15-10(12)13/h2-5,10H,1H2
InChIKeyKZIQNUREOTUBKC-UHFFFAOYSA-N
MW232.61 g/mol
LogP3.31
Rot. Bonds4

About 1-[4-chloro-2-(difluoromethoxy)phenyl]prop-2-en-1-one

1-[4-chloro-2-(difluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 139947231) has the molecular formula C10H7ClF2O2 and a molecular weight of 232.61 g/mol. Its IUPAC name is 1-[4-chloro-2-(difluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-chloro-2-(difluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID139947231
Molecular FormulaC10H7ClF2O2
Molecular Weight232.61 g/mol
Exact Mass232.01
IUPAC Name1-[4-chloro-2-(difluoromethoxy)phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1ccc(Cl)cc1OC(F)F
InChIInChI=1S/C10H7ClF2O2/c1-2-8(14)7-4-3-6(11)5-9(7)15-10(12)13/h2-5,10H,1H2
InChIKeyKZIQNUREOTUBKC-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.61
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-(difluoromethoxy)benzoyl chloride
CID 131010858
sodium 3-[5-chloro-2-(difluoromethoxy)phenyl]-3-oxoprop-1-en-1-olate
CID 164672404
(2,4-dichlorophenyl)-[2-(difluoromethoxy)phenyl]methanone
CID 63492359
4-chloro-2-(difluoromethoxy)aniline
CID 19439738
2,5-dichloro-3-(difluoromethoxy)benzoic acid
CID 119002973
[5-chloro-2-(difluoromethoxy)phenyl]boronic acid
CID 75485810
2-[4-chloro-2-(difluoromethoxy)anilino]-N,N-dimethylacetamide
CID 86791806
(2-acetyl-5-chlorophenyl) prop-2-enoate
CID 174666775
4-chloro-2-(difluoromethoxy)-1-propan-2-ylbenzene
CID 71127951
[4-chloro-2-(difluoromethoxy)phenyl]methylidenehydrazine
CID 168529149
4-chloro-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 61379027
5-chloro-2-(difluoromethoxy)benzenethiol
CID 130775302

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(difluoromethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of 1-[4-chloro-2-(difluoromethoxy)phenyl]prop-2-en-1-one (CID 139947231) is 1-[4-chloro-2-(difluoromethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-chloro-2-(difluoromethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[4-chloro-2-(difluoromethoxy)phenyl]prop-2-en-1-one is C=CC(=O)c1ccc(Cl)cc1OC(F)F.
What is the InChIKey of 1-[4-chloro-2-(difluoromethoxy)phenyl]prop-2-en-1-one?
The InChIKey is KZIQNUREOTUBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF2O2/c1-2-8(14)7-4-3-6(11)5-9(7)15-10(12)13/h2-5,10H,1H2.
What are the key properties of 1-[4-chloro-2-(difluoromethoxy)phenyl]prop-2-en-1-one?
1-[4-chloro-2-(difluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 232.61 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(difluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 139947231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).