1-[3-chloro-5-fluoro-4-(trifluoromethoxy)phenyl]ethanone

C9H5ClF4O2 — CID 171005890

IUPAC1-[3-chloro-5-fluoro-4-(trifluoromethoxy)phenyl]ethanone
SMILESCC(=O)c1cc(F)c(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H5ClF4O2/c1-4(15)5-2-6(10)8(7(11)3-5)16-9(12,13)14/h2-3H,1H3
InChIKeyPSLKNBCNMUPQAX-UHFFFAOYSA-N
MW256.58 g/mol
LogP3.58
Rot. Bonds2

About 1-[3-chloro-5-fluoro-4-(trifluoromethoxy)phenyl]ethanone

1-[3-chloro-5-fluoro-4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 171005890) has the molecular formula C9H5ClF4O2 and a molecular weight of 256.58 g/mol. Its IUPAC name is 1-[3-chloro-5-fluoro-4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-5-fluoro-4-(trifluoromethoxy)phenyl]ethanone
PubChem CID171005890
Molecular FormulaC9H5ClF4O2
Molecular Weight256.58 g/mol
Exact Mass255.99
IUPAC Name1-[3-chloro-5-fluoro-4-(trifluoromethoxy)phenyl]ethanone
SMILESCC(=O)c1cc(F)c(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H5ClF4O2/c1-4(15)5-2-6(10)8(7(11)3-5)16-9(12,13)14/h2-3H,1H3
InChIKeyPSLKNBCNMUPQAX-UHFFFAOYSA-N
XLogP3.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.58
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-difluoro-4-(trifluoromethoxy)benzoic acid
CID 56973642
1-(3,5-difluoro-4-methoxyphenyl)ethanone
CID 2736983
methyl 3-amino-5-chloro-4-(trifluoromethoxy)benzoate
CID 134645550
ethyl 3,5-difluoro-4-(trifluoromethoxy)benzoate
CID 171065916
3-chloro-4-ethoxy-5-fluorobenzoic acid
CID 46737656
1-[3,4-dichloro-5-(trifluoromethyl)phenyl]ethanone
CID 70700251
1-(3-chloro-5-fluoro-4-nitrophenyl)ethanone
CID 171007567
3-chloro-5-nitro-4-(trifluoromethoxy)benzoic acid
CID 121234311
1-(4-chloro-3-fluoro-5-methylphenyl)ethanone
CID 118845013
1-[3-bromo-5-chloro-4-(trifluoromethyl)phenyl]ethanone
CID 121227618
1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]ethanone
CID 171005731
4-fluoro-6-methyl-3-(trifluoromethoxy)pyridine-2-carbonyl chloride
CID 118827397

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-fluoro-4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[3-chloro-5-fluoro-4-(trifluoromethoxy)phenyl]ethanone (CID 171005890) is 1-[3-chloro-5-fluoro-4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-5-fluoro-4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-chloro-5-fluoro-4-(trifluoromethoxy)phenyl]ethanone is CC(=O)c1cc(F)c(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-5-fluoro-4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is PSLKNBCNMUPQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF4O2/c1-4(15)5-2-6(10)8(7(11)3-5)16-9(12,13)14/h2-3H,1H3.
What are the key properties of 1-[3-chloro-5-fluoro-4-(trifluoromethoxy)phenyl]ethanone?
1-[3-chloro-5-fluoro-4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 256.58 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-fluoro-4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 171005890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).