5-chloro-1-[2-methyl-3-(trifluoromethyl)phenyl]pentan-1-one

C13H14ClF3O — CID 146009070

IUPAC5-chloro-1-[2-methyl-3-(trifluoromethyl)phenyl]pentan-1-one
SMILESCc1c(C(=O)CCCCCl)cccc1C(F)(F)F
InChIInChI=1S/C13H14ClF3O/c1-9-10(12(18)7-2-3-8-14)5-4-6-11(9)13(15,16)17/h4-6H,2-3,7-8H2,1H3
InChIKeyYCMFAVKJXZVPMU-UHFFFAOYSA-N
MW278.70 g/mol
LogP4.61
Rot. Bonds5

About 5-chloro-1-[2-methyl-3-(trifluoromethyl)phenyl]pentan-1-one

5-chloro-1-[2-methyl-3-(trifluoromethyl)phenyl]pentan-1-one (PubChem CID 146009070) has the molecular formula C13H14ClF3O and a molecular weight of 278.70 g/mol. Its IUPAC name is 5-chloro-1-[2-methyl-3-(trifluoromethyl)phenyl]pentan-1-one.

Molecular Properties

Compound Name5-chloro-1-[2-methyl-3-(trifluoromethyl)phenyl]pentan-1-one
PubChem CID146009070
Molecular FormulaC13H14ClF3O
Molecular Weight278.70 g/mol
Exact Mass278.07
IUPAC Name5-chloro-1-[2-methyl-3-(trifluoromethyl)phenyl]pentan-1-one
SMILESCc1c(C(=O)CCCCCl)cccc1C(F)(F)F
InChIInChI=1S/C13H14ClF3O/c1-9-10(12(18)7-2-3-8-14)5-4-6-11(9)13(15,16)17/h4-6H,2-3,7-8H2,1H3
InChIKeyYCMFAVKJXZVPMU-UHFFFAOYSA-N
XLogP4.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-methyl-3-(trifluoromethyl)phenyl]-4-oxobutanoate
CID 146009067
1-[2-methyl-3-(trifluoromethyl)phenyl]-3-phenylpropan-1-one
CID 146009091
2-methyl-3-(trifluoromethyl)benzenecarbothioic S-acid
CID 54402075
3-chloro-1-[2-methoxy-3-(trifluoromethyl)phenyl]propan-1-one
CID 134625977
2-methyl-1-[2-methyl-3-(trifluoromethyl)phenyl]propan-1-one
CID 146009043
N,2-dimethyl-3-(trifluoromethyl)benzamide
CID 67627642
ethyl 2-[2-methyl-3-(trifluoromethyl)phenyl]-2-oxoacetate
CID 91658503
2-[2-(4-chlorobutanoyl)phenyl]-2-methylpropanoic acid
CID 18923749
3-chloro-1-[3-(chloromethyl)-2-methylphenyl]propan-1-one
CID 131499240
4-ethoxy-1-[2-(trifluoromethyl)phenyl]butan-1-one
CID 105098073
1-(2,3-dimethylphenyl)nonan-1-one
CID 112698774
4-chloro-1-(2-ethylphenyl)butan-1-one
CID 14910275

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[2-methyl-3-(trifluoromethyl)phenyl]pentan-1-one?
The IUPAC name of 5-chloro-1-[2-methyl-3-(trifluoromethyl)phenyl]pentan-1-one (CID 146009070) is 5-chloro-1-[2-methyl-3-(trifluoromethyl)phenyl]pentan-1-one.
What is the SMILES notation for 5-chloro-1-[2-methyl-3-(trifluoromethyl)phenyl]pentan-1-one?
The canonical SMILES for 5-chloro-1-[2-methyl-3-(trifluoromethyl)phenyl]pentan-1-one is Cc1c(C(=O)CCCCCl)cccc1C(F)(F)F.
What is the InChIKey of 5-chloro-1-[2-methyl-3-(trifluoromethyl)phenyl]pentan-1-one?
The InChIKey is YCMFAVKJXZVPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3O/c1-9-10(12(18)7-2-3-8-14)5-4-6-11(9)13(15,16)17/h4-6H,2-3,7-8H2,1H3.
What are the key properties of 5-chloro-1-[2-methyl-3-(trifluoromethyl)phenyl]pentan-1-one?
5-chloro-1-[2-methyl-3-(trifluoromethyl)phenyl]pentan-1-one has a molecular weight of 278.70 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[2-methyl-3-(trifluoromethyl)phenyl]pentan-1-one is sourced from PubChem (CID 146009070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).