1-(3-chloro-2,5-difluoro-6-hydroxyphenyl)propan-2-one

C9H7ClF2O2 — CID 117314974

IUPAC1-(3-chloro-2,5-difluoro-6-hydroxyphenyl)propan-2-one
SMILESCC(=O)Cc1c(O)c(F)cc(Cl)c1F
InChIInChI=1S/C9H7ClF2O2/c1-4(13)2-5-8(12)6(10)3-7(11)9(5)14/h3,14H,2H2,1H3
InChIKeyAETZHKPFZDQBIE-UHFFFAOYSA-N
MW220.60 g/mol
LogP2.46
Rot. Bonds2

About 1-(3-chloro-2,5-difluoro-6-hydroxyphenyl)propan-2-one

1-(3-chloro-2,5-difluoro-6-hydroxyphenyl)propan-2-one (PubChem CID 117314974) has the molecular formula C9H7ClF2O2 and a molecular weight of 220.60 g/mol. Its IUPAC name is 1-(3-chloro-2,5-difluoro-6-hydroxyphenyl)propan-2-one.

Molecular Properties

Compound Name1-(3-chloro-2,5-difluoro-6-hydroxyphenyl)propan-2-one
PubChem CID117314974
Molecular FormulaC9H7ClF2O2
Molecular Weight220.60 g/mol
Exact Mass220.01
IUPAC Name1-(3-chloro-2,5-difluoro-6-hydroxyphenyl)propan-2-one
SMILESCC(=O)Cc1c(O)c(F)cc(Cl)c1F
InChIInChI=1S/C9H7ClF2O2/c1-4(13)2-5-8(12)6(10)3-7(11)9(5)14/h3,14H,2H2,1H3
InChIKeyAETZHKPFZDQBIE-UHFFFAOYSA-N
XLogP2.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.60
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propan-2-one
CID 84786403
1-(2,3,5,6-tetrafluorophenyl)propan-2-one
CID 117294401
4-chloro-3,6-difluoro-2-[(1-hydroxycyclopropyl)methyl]phenol
CID 117341308
1-(2,3,6-trifluoro-5-hydroxyphenyl)propan-2-one
CID 117292301
1-(5-chloro-2-fluoro-4-hydroxyphenyl)propan-2-one
CID 84671080
1-(3-fluoro-2-hydroxy-6-methylphenyl)propan-2-one
CID 84658379
1-(3-chloro-2-fluoro-5-methylphenyl)propan-2-one
CID 84669702
1-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)propan-2-one
CID 84694021
1-(5-chloro-3-ethyl-4-fluoro-2-hydroxyphenyl)ethanone;ethane
CID 145146839
1-(3-bromo-6-fluoro-2-hydroxyphenyl)propan-2-one
CID 83900120
1-(3-chloro-2,5,6-trifluorophenyl)ethanone
CID 117298061
1-(3-chloro-2,4-difluoro-6-methoxyphenyl)propan-2-one
CID 84797165

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2,5-difluoro-6-hydroxyphenyl)propan-2-one?
The IUPAC name of 1-(3-chloro-2,5-difluoro-6-hydroxyphenyl)propan-2-one (CID 117314974) is 1-(3-chloro-2,5-difluoro-6-hydroxyphenyl)propan-2-one.
What is the SMILES notation for 1-(3-chloro-2,5-difluoro-6-hydroxyphenyl)propan-2-one?
The canonical SMILES for 1-(3-chloro-2,5-difluoro-6-hydroxyphenyl)propan-2-one is CC(=O)Cc1c(O)c(F)cc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2,5-difluoro-6-hydroxyphenyl)propan-2-one?
The InChIKey is AETZHKPFZDQBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2O2/c1-4(13)2-5-8(12)6(10)3-7(11)9(5)14/h3,14H,2H2,1H3.
What are the key properties of 1-(3-chloro-2,5-difluoro-6-hydroxyphenyl)propan-2-one?
1-(3-chloro-2,5-difluoro-6-hydroxyphenyl)propan-2-one has a molecular weight of 220.60 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2,5-difluoro-6-hydroxyphenyl)propan-2-one is sourced from PubChem (CID 117314974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).