1-(2-chloro-5-fluorophenyl)-4-(4-methylphenyl)butan-2-one

C17H16ClFO — CID 102622334

IUPAC1-(2-chloro-5-fluorophenyl)-4-(4-methylphenyl)butan-2-one
SMILESCc1ccc(CCC(=O)Cc2cc(F)ccc2Cl)cc1
InChIInChI=1S/C17H16ClFO/c1-12-2-4-13(5-3-12)6-8-16(20)11-14-10-15(19)7-9-17(14)18/h2-5,7,9-10H,6,8,11H2,1H3
InChIKeyCMFAFQGOHQTQIA-UHFFFAOYSA-N
MW290.77 g/mol
LogP4.53
Rot. Bonds5

About 1-(2-chloro-5-fluorophenyl)-4-(4-methylphenyl)butan-2-one

1-(2-chloro-5-fluorophenyl)-4-(4-methylphenyl)butan-2-one (PubChem CID 102622334) has the molecular formula C17H16ClFO and a molecular weight of 290.77 g/mol. Its IUPAC name is 1-(2-chloro-5-fluorophenyl)-4-(4-methylphenyl)butan-2-one.

Molecular Properties

Compound Name1-(2-chloro-5-fluorophenyl)-4-(4-methylphenyl)butan-2-one
PubChem CID102622334
Molecular FormulaC17H16ClFO
Molecular Weight290.77 g/mol
Exact Mass290.09
IUPAC Name1-(2-chloro-5-fluorophenyl)-4-(4-methylphenyl)butan-2-one
SMILESCc1ccc(CCC(=O)Cc2cc(F)ccc2Cl)cc1
InChIInChI=1S/C17H16ClFO/c1-12-2-4-13(5-3-12)6-8-16(20)11-14-10-15(19)7-9-17(14)18/h2-5,7,9-10H,6,8,11H2,1H3
InChIKeyCMFAFQGOHQTQIA-UHFFFAOYSA-N
XLogP4.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(2-chloro-5-fluorophenyl)-4-(4-methylphenyl)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-chloro-3-fluorophenyl)-4-(4-methylphenyl)butan-2-one
CID 105127131
1-(2-chloro-5-fluorophenyl)-5-hydroxypentan-2-one
CID 106677671
1-(4-chlorophenyl)-4-(4-methylphenyl)butan-2-one
CID 62503294
1-(2-chloro-5-fluorophenyl)-4-(ethylamino)butan-2-one
CID 102622099
1-(2-chloro-5-fluorophenyl)-3-(4-methylphenyl)propan-2-ol
CID 102617916
1-(2-chloro-5-fluorophenyl)-3-methylbut-3-en-2-one
CID 103446364
1-hydroxy-4-(4-methylphenyl)butan-2-one
CID 22628483
1-(2-chloro-5-fluorophenyl)-3-(3-chloro-2-fluorophenyl)propan-2-one
CID 102617799
1-(2-chloro-5-fluorophenyl)-3-propoxypropan-2-one
CID 102617636
4-(3-aminophenyl)-1-(5-fluoro-2-methylphenyl)butan-2-one
CID 105376676
1-(2-chloro-5-fluorophenyl)-3-(2-chlorophenyl)sulfanylpropan-2-one
CID 102617723
3-amino-1-(2-chloro-5-fluorophenyl)-3-methylbutan-2-one
CID 96600920

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluorophenyl)-4-(4-methylphenyl)butan-2-one?
The IUPAC name of 1-(2-chloro-5-fluorophenyl)-4-(4-methylphenyl)butan-2-one (CID 102622334) is 1-(2-chloro-5-fluorophenyl)-4-(4-methylphenyl)butan-2-one.
What is the SMILES notation for 1-(2-chloro-5-fluorophenyl)-4-(4-methylphenyl)butan-2-one?
The canonical SMILES for 1-(2-chloro-5-fluorophenyl)-4-(4-methylphenyl)butan-2-one is Cc1ccc(CCC(=O)Cc2cc(F)ccc2Cl)cc1.
What is the InChIKey of 1-(2-chloro-5-fluorophenyl)-4-(4-methylphenyl)butan-2-one?
The InChIKey is CMFAFQGOHQTQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFO/c1-12-2-4-13(5-3-12)6-8-16(20)11-14-10-15(19)7-9-17(14)18/h2-5,7,9-10H,6,8,11H2,1H3.
What are the key properties of 1-(2-chloro-5-fluorophenyl)-4-(4-methylphenyl)butan-2-one?
1-(2-chloro-5-fluorophenyl)-4-(4-methylphenyl)butan-2-one has a molecular weight of 290.77 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluorophenyl)-4-(4-methylphenyl)butan-2-one is sourced from PubChem (CID 102622334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).