1-(2-chloro-3-fluorophenyl)-4-(4-methylphenyl)butan-2-one

C17H16ClFO — CID 105127131

IUPAC1-(2-chloro-3-fluorophenyl)-4-(4-methylphenyl)butan-2-one
SMILESCc1ccc(CCC(=O)Cc2cccc(F)c2Cl)cc1
InChIInChI=1S/C17H16ClFO/c1-12-5-7-13(8-6-12)9-10-15(20)11-14-3-2-4-16(19)17(14)18/h2-8H,9-11H2,1H3
InChIKeyMPBPVCDZXMBSIE-UHFFFAOYSA-N
MW290.77 g/mol
LogP4.53
Rot. Bonds5

About 1-(2-chloro-3-fluorophenyl)-4-(4-methylphenyl)butan-2-one

1-(2-chloro-3-fluorophenyl)-4-(4-methylphenyl)butan-2-one (PubChem CID 105127131) has the molecular formula C17H16ClFO and a molecular weight of 290.77 g/mol. Its IUPAC name is 1-(2-chloro-3-fluorophenyl)-4-(4-methylphenyl)butan-2-one.

Molecular Properties

Compound Name1-(2-chloro-3-fluorophenyl)-4-(4-methylphenyl)butan-2-one
PubChem CID105127131
Molecular FormulaC17H16ClFO
Molecular Weight290.77 g/mol
Exact Mass290.09
IUPAC Name1-(2-chloro-3-fluorophenyl)-4-(4-methylphenyl)butan-2-one
SMILESCc1ccc(CCC(=O)Cc2cccc(F)c2Cl)cc1
InChIInChI=1S/C17H16ClFO/c1-12-5-7-13(8-6-12)9-10-15(20)11-14-3-2-4-16(19)17(14)18/h2-8H,9-11H2,1H3
InChIKeyMPBPVCDZXMBSIE-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

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Related Compounds

1-(4-chlorophenyl)-4-(4-methylphenyl)butan-2-one
CID 62503294
1-(2-chloro-5-fluorophenyl)-4-(4-methylphenyl)butan-2-one
CID 102622334
1-(2-chloro-3-fluorophenyl)-5-hydroxypentan-2-one
CID 106677607
1-(2-chloro-3-fluorophenyl)-3-(dimethylamino)propan-2-one
CID 112653367
1-(2-chloro-3-fluorophenyl)-4-propoxybutan-2-one
CID 105127073
1-(2-chloro-3-fluorophenyl)-4,4-dimethylpentan-2-one
CID 112653318
4-(4-aminophenyl)-1-(2-fluorophenyl)butan-2-one
CID 116605498
1-(2-chloro-3-fluorophenyl)-4-methylpentan-3-one
CID 112652607
5-(2-aminoethyl)-1-(2-chloro-3-fluorophenyl)octan-2-one
CID 116582948
4-(4-aminophenyl)-1-(2-chloro-6-fluorophenyl)butan-2-one
CID 116605403
1-hydroxy-4-(4-methylphenyl)butan-2-one
CID 22628483
3-(2-chloro-3-fluorophenyl)-N-methylpropanamide
CID 71030233

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-fluorophenyl)-4-(4-methylphenyl)butan-2-one?
The IUPAC name of 1-(2-chloro-3-fluorophenyl)-4-(4-methylphenyl)butan-2-one (CID 105127131) is 1-(2-chloro-3-fluorophenyl)-4-(4-methylphenyl)butan-2-one.
What is the SMILES notation for 1-(2-chloro-3-fluorophenyl)-4-(4-methylphenyl)butan-2-one?
The canonical SMILES for 1-(2-chloro-3-fluorophenyl)-4-(4-methylphenyl)butan-2-one is Cc1ccc(CCC(=O)Cc2cccc(F)c2Cl)cc1.
What is the InChIKey of 1-(2-chloro-3-fluorophenyl)-4-(4-methylphenyl)butan-2-one?
The InChIKey is MPBPVCDZXMBSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFO/c1-12-5-7-13(8-6-12)9-10-15(20)11-14-3-2-4-16(19)17(14)18/h2-8H,9-11H2,1H3.
What are the key properties of 1-(2-chloro-3-fluorophenyl)-4-(4-methylphenyl)butan-2-one?
1-(2-chloro-3-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-3-fluorophenyl)-4-(4-methylphenyl)butan-2-one is sourced from PubChem (CID 105127131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).