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

C9H6ClF3O3 — CID 170998251

IUPAC2-chloro-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(CCl)c1ccc(OC(F)(F)F)c(O)c1
InChIInChI=1S/C9H6ClF3O3/c10-4-7(15)5-1-2-8(6(14)3-5)16-9(11,12)13/h1-3,14H,4H2
InChIKeyRXPWNBWMUXQPLS-UHFFFAOYSA-N
MW254.59 g/mol
LogP2.71
Rot. Bonds3

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

2-chloro-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 170998251) has the molecular formula C9H6ClF3O3 and a molecular weight of 254.59 g/mol. Its IUPAC name is 2-chloro-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone
PubChem CID170998251
Molecular FormulaC9H6ClF3O3
Molecular Weight254.59 g/mol
Exact Mass254.00
IUPAC Name2-chloro-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(CCl)c1ccc(OC(F)(F)F)c(O)c1
InChIInChI=1S/C9H6ClF3O3/c10-4-7(15)5-1-2-8(6(14)3-5)16-9(11,12)13/h1-3,14H,4H2
InChIKeyRXPWNBWMUXQPLS-UHFFFAOYSA-N
XLogP2.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.59
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998241
2-chloro-1-[4-sulfanyl-3-(trifluoromethoxy)phenyl]ethanone
CID 170999427
2-chloro-1-(3-hydroxy-4-methoxyphenyl)ethanone
CID 15110269
2-chloro-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]ethanone
CID 170998248
2-chloro-1-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone
CID 170998989
1-[3,4-bis(trifluoromethyl)phenyl]-2-chloroethanone
CID 22137994
[3-hydroxy-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethanone
CID 118847893
2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 133059973
1-(3-tert-butyl-4-ethoxyphenyl)-2-chloroethanone
CID 82263853
1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-one
CID 146009340
2-bromo-1-[3-ethoxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998080
2-bromo-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethanone
CID 98041667

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 2-chloro-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone (CID 170998251) is 2-chloro-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2-chloro-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2-chloro-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone is O=C(CCl)c1ccc(OC(F)(F)F)c(O)c1.
What is the InChIKey of 2-chloro-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is RXPWNBWMUXQPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3O3/c10-4-7(15)5-1-2-8(6(14)3-5)16-9(11,12)13/h1-3,14H,4H2.
What are the key properties of 2-chloro-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone?
2-chloro-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 254.59 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 170998251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).