4-[2-chloro-5-(trifluoromethyl)phenyl]butan-2-one

C11H10ClF3O — CID 82297621

IUPAC4-[2-chloro-5-(trifluoromethyl)phenyl]butan-2-one
SMILESCC(=O)CCc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H10ClF3O/c1-7(16)2-3-8-6-9(11(13,14)15)4-5-10(8)12/h4-6H,2-3H2,1H3
InChIKeyAQMLPZOTGQBBKZ-UHFFFAOYSA-N
MW250.65 g/mol
LogP3.88
Rot. Bonds3

About 4-[2-chloro-5-(trifluoromethyl)phenyl]butan-2-one

4-[2-chloro-5-(trifluoromethyl)phenyl]butan-2-one (PubChem CID 82297621) has the molecular formula C11H10ClF3O and a molecular weight of 250.65 g/mol. Its IUPAC name is 4-[2-chloro-5-(trifluoromethyl)phenyl]butan-2-one.

Molecular Properties

Compound Name4-[2-chloro-5-(trifluoromethyl)phenyl]butan-2-one
PubChem CID82297621
Molecular FormulaC11H10ClF3O
Molecular Weight250.65 g/mol
Exact Mass250.04
IUPAC Name4-[2-chloro-5-(trifluoromethyl)phenyl]butan-2-one
SMILESCC(=O)CCc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H10ClF3O/c1-7(16)2-3-8-6-9(11(13,14)15)4-5-10(8)12/h4-6H,2-3H2,1H3
InChIKeyAQMLPZOTGQBBKZ-UHFFFAOYSA-N
XLogP3.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.65
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid
CID 170895454
3-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-amine
CID 66832871
1-[2-(bromomethyl)-5-(trifluoromethyl)phenyl]propan-2-one
CID 131281956
2-[2-chloro-5-(trifluoromethyl)phenyl]-N-methoxy-N-methylacetamide
CID 118168683
5-[2-methoxy-5-(trifluoromethyl)phenyl]pentan-2-one
CID 83921023
N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]thiohydroxylamine
CID 148766758
[2-chloro-5-(trifluoromethyl)phenyl]methanesulfonate
CID 59623726
[2-chloro-5-(trifluoromethyl)phenyl]methanesulfinyl chloride
CID 143805347
1-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylmethanamine;hydrochloride
CID 131739278
5-[2-methoxy-4-(trifluoromethyl)phenyl]pentan-2-one
CID 83921366
ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]acetate
CID 146013675
potassium [2-chloro-5-(trifluoromethyl)phenyl]methyl-trifluoroboranuide
CID 171374127

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-(trifluoromethyl)phenyl]butan-2-one?
The IUPAC name of 4-[2-chloro-5-(trifluoromethyl)phenyl]butan-2-one (CID 82297621) is 4-[2-chloro-5-(trifluoromethyl)phenyl]butan-2-one.
What is the SMILES notation for 4-[2-chloro-5-(trifluoromethyl)phenyl]butan-2-one?
The canonical SMILES for 4-[2-chloro-5-(trifluoromethyl)phenyl]butan-2-one is CC(=O)CCc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 4-[2-chloro-5-(trifluoromethyl)phenyl]butan-2-one?
The InChIKey is AQMLPZOTGQBBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O/c1-7(16)2-3-8-6-9(11(13,14)15)4-5-10(8)12/h4-6H,2-3H2,1H3.
What are the key properties of 4-[2-chloro-5-(trifluoromethyl)phenyl]butan-2-one?
4-[2-chloro-5-(trifluoromethyl)phenyl]butan-2-one has a molecular weight of 250.65 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-(trifluoromethyl)phenyl]butan-2-one is sourced from PubChem (CID 82297621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).