(3S)-3-[3-chloro-5-(trifluoromethyl)phenoxy]butan-2-one

C11H10ClF3O2 — CID 159441431

IUPAC(3S)-3-[3-chloro-5-(trifluoromethyl)phenoxy]butan-2-one
SMILESCC(=O)[C@H](C)Oc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C11H10ClF3O2/c1-6(16)7(2)17-10-4-8(11(13,14)15)3-9(12)5-10/h3-5,7H,1-2H3/t7-/m0/s1
InChIKeyLFHCEKZBYSOIOQ-ZETCQYMHSA-N
MW266.65 g/mol
LogP3.72
Rot. Bonds3

About (3S)-3-[3-chloro-5-(trifluoromethyl)phenoxy]butan-2-one

(3S)-3-[3-chloro-5-(trifluoromethyl)phenoxy]butan-2-one (PubChem CID 159441431) has the molecular formula C11H10ClF3O2 and a molecular weight of 266.65 g/mol. Its IUPAC name is (3S)-3-[3-chloro-5-(trifluoromethyl)phenoxy]butan-2-one.

Molecular Properties

Compound Name(3S)-3-[3-chloro-5-(trifluoromethyl)phenoxy]butan-2-one
PubChem CID159441431
Molecular FormulaC11H10ClF3O2
Molecular Weight266.65 g/mol
Exact Mass266.03
IUPAC Name(3S)-3-[3-chloro-5-(trifluoromethyl)phenoxy]butan-2-one
SMILESCC(=O)[C@H](C)Oc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C11H10ClF3O2/c1-6(16)7(2)17-10-4-8(11(13,14)15)3-9(12)5-10/h3-5,7H,1-2H3/t7-/m0/s1
InChIKeyLFHCEKZBYSOIOQ-ZETCQYMHSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.65
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[3-chloro-5-(trifluoromethyl)phenoxy]propanamide
CID 129078555
(3R)-3-[3-(trifluoromethyl)phenoxy]butan-2-one
CID 6934258
2-[3,5-bis(trifluoromethyl)phenoxy]propanamide
CID 13242436
(3R)-3-(3-chlorophenoxy)butan-2-one
CID 1489403
3-amino-2-[3-chloro-5-(trifluoromethyl)phenoxy]propanal
CID 129095094
2-(3,5-dichlorophenoxy)propanoyl chloride
CID 82042078
(2R)-2-[3,5-bis(trifluoromethyl)phenoxy]-N-(methylcarbamoyl)propanamide
CID 7796196
N-[3-chloro-5-(trifluoromethyl)phenoxy]methanamine
CID 134433954
3-bromo-4-[3-chloro-5-(trifluoromethyl)phenyl]butan-2-one
CID 116700838
(3R)-3-[4-[(2S)-3-oxobutan-2-yl]oxyphenoxy]butan-2-one
CID 1489408
(3S)-3-[3,5-bis(trifluoromethyl)phenoxy]butanoic acid
CID 103548042
1-chloro-3,5-bis(trifluoromethyl)benzene
CID 2769405

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-chloro-5-(trifluoromethyl)phenoxy]butan-2-one?
The IUPAC name of (3S)-3-[3-chloro-5-(trifluoromethyl)phenoxy]butan-2-one (CID 159441431) is (3S)-3-[3-chloro-5-(trifluoromethyl)phenoxy]butan-2-one.
What is the SMILES notation for (3S)-3-[3-chloro-5-(trifluoromethyl)phenoxy]butan-2-one?
The canonical SMILES for (3S)-3-[3-chloro-5-(trifluoromethyl)phenoxy]butan-2-one is CC(=O)[C@H](C)Oc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of (3S)-3-[3-chloro-5-(trifluoromethyl)phenoxy]butan-2-one?
The InChIKey is LFHCEKZBYSOIOQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H10ClF3O2/c1-6(16)7(2)17-10-4-8(11(13,14)15)3-9(12)5-10/h3-5,7H,1-2H3/t7-/m0/s1.
What are the key properties of (3S)-3-[3-chloro-5-(trifluoromethyl)phenoxy]butan-2-one?
(3S)-3-[3-chloro-5-(trifluoromethyl)phenoxy]butan-2-one has a molecular weight of 266.65 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-chloro-5-(trifluoromethyl)phenoxy]butan-2-one is sourced from PubChem (CID 159441431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).