1-[3,4-bis(trifluoromethyl)phenyl]-2-chloroethanone

C10H5ClF6O — CID 22137994

IUPAC1-[3,4-bis(trifluoromethyl)phenyl]-2-chloroethanone
SMILESO=C(CCl)c1ccc(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C10H5ClF6O/c11-4-8(18)5-1-2-6(9(12,13)14)7(3-5)10(15,16)17/h1-3H,4H2
InChIKeyYIONNETXDTXKJT-UHFFFAOYSA-N
MW290.59 g/mol
LogP4.15
Rot. Bonds2

About 1-[3,4-bis(trifluoromethyl)phenyl]-2-chloroethanone

1-[3,4-bis(trifluoromethyl)phenyl]-2-chloroethanone (PubChem CID 22137994) has the molecular formula C10H5ClF6O and a molecular weight of 290.59 g/mol. Its IUPAC name is 1-[3,4-bis(trifluoromethyl)phenyl]-2-chloroethanone.

Molecular Properties

Compound Name1-[3,4-bis(trifluoromethyl)phenyl]-2-chloroethanone
PubChem CID22137994
Molecular FormulaC10H5ClF6O
Molecular Weight290.59 g/mol
Exact Mass289.99
IUPAC Name1-[3,4-bis(trifluoromethyl)phenyl]-2-chloroethanone
SMILESO=C(CCl)c1ccc(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C10H5ClF6O/c11-4-8(18)5-1-2-6(9(12,13)14)7(3-5)10(15,16)17/h1-3H,4H2
InChIKeyYIONNETXDTXKJT-UHFFFAOYSA-N
XLogP4.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.59
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 133059973
2-chloro-1-[4-chloro-3-hydroxy-5-(trifluoromethyl)phenyl]ethanone
CID 118805558
3,4-bis(trifluoromethyl)benzamide;hydrochloride
CID 174566583
1-[3-bromo-4-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanone
CID 146675887
1-(3-tert-butyl-4-chlorophenyl)-2-chloroethanone
CID 22760488
3-chloro-1-[4-iodo-3-(trifluoromethyl)phenyl]propan-1-one
CID 134638127
2-chloro-1-[4-sulfanyl-3-(trifluoromethoxy)phenyl]ethanone
CID 170999427
1-(3-tert-butyl-4-ethoxyphenyl)-2-chloroethanone
CID 82263853
3-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxopropanoic acid
CID 56616467
1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-yn-1-one
CID 114961945
2-chloro-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998251
3-chloro-1-[4-methoxy-3-(trifluoromethyl)phenyl]propan-1-one
CID 134626230

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis(trifluoromethyl)phenyl]-2-chloroethanone?
The IUPAC name of 1-[3,4-bis(trifluoromethyl)phenyl]-2-chloroethanone (CID 22137994) is 1-[3,4-bis(trifluoromethyl)phenyl]-2-chloroethanone.
What is the SMILES notation for 1-[3,4-bis(trifluoromethyl)phenyl]-2-chloroethanone?
The canonical SMILES for 1-[3,4-bis(trifluoromethyl)phenyl]-2-chloroethanone is O=C(CCl)c1ccc(C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 1-[3,4-bis(trifluoromethyl)phenyl]-2-chloroethanone?
The InChIKey is YIONNETXDTXKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF6O/c11-4-8(18)5-1-2-6(9(12,13)14)7(3-5)10(15,16)17/h1-3H,4H2.
What are the key properties of 1-[3,4-bis(trifluoromethyl)phenyl]-2-chloroethanone?
1-[3,4-bis(trifluoromethyl)phenyl]-2-chloroethanone has a molecular weight of 290.59 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis(trifluoromethyl)phenyl]-2-chloroethanone is sourced from PubChem (CID 22137994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).