4-(4-aminophenyl)-1-(2-chloro-6-fluorophenyl)butan-2-one

C16H15ClFNO — CID 116605403

IUPAC4-(4-aminophenyl)-1-(2-chloro-6-fluorophenyl)butan-2-one
SMILESNc1ccc(CCC(=O)Cc2c(F)cccc2Cl)cc1
InChIInChI=1S/C16H15ClFNO/c17-15-2-1-3-16(18)14(15)10-13(20)9-6-11-4-7-12(19)8-5-11/h1-5,7-8H,6,9-10,19H2
InChIKeyJCECRLDWRZAYQT-UHFFFAOYSA-N
MW291.75 g/mol
LogP3.81
Rot. Bonds5

About 4-(4-aminophenyl)-1-(2-chloro-6-fluorophenyl)butan-2-one

4-(4-aminophenyl)-1-(2-chloro-6-fluorophenyl)butan-2-one (PubChem CID 116605403) has the molecular formula C16H15ClFNO and a molecular weight of 291.75 g/mol. Its IUPAC name is 4-(4-aminophenyl)-1-(2-chloro-6-fluorophenyl)butan-2-one.

Molecular Properties

Compound Name4-(4-aminophenyl)-1-(2-chloro-6-fluorophenyl)butan-2-one
PubChem CID116605403
Molecular FormulaC16H15ClFNO
Molecular Weight291.75 g/mol
Exact Mass291.08
IUPAC Name4-(4-aminophenyl)-1-(2-chloro-6-fluorophenyl)butan-2-one
SMILESNc1ccc(CCC(=O)Cc2c(F)cccc2Cl)cc1
InChIInChI=1S/C16H15ClFNO/c17-15-2-1-3-16(18)14(15)10-13(20)9-6-11-4-7-12(19)8-5-11/h1-5,7-8H,6,9-10,19H2
InChIKeyJCECRLDWRZAYQT-UHFFFAOYSA-N
XLogP3.81
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.75
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(4-aminophenyl)-1-(2-fluorophenyl)butan-2-one
CID 116605498
7-amino-1-(2-chloro-6-fluorophenyl)heptan-2-one
CID 116549930
5-chloro-1-(2-chloro-6-fluorophenyl)pentan-2-one
CID 66044445
1-(2-chloro-6-fluorophenyl)-4-pyridin-2-ylbutan-2-one
CID 105082607
1-(2-chloro-6-fluorophenyl)-4-(dimethylamino)butan-2-one
CID 115345698
1-(2-chloro-6-fluorophenyl)-3-(4-iodophenyl)propan-2-one
CID 65478707
1-(4-bromophenyl)-3-(2-chloro-6-fluorophenyl)propan-2-one
CID 61496199
1-(2-chloro-6-fluorophenyl)-5-methylhex-5-en-2-one
CID 114473539
1-(2-chloro-6-fluorophenyl)-5-methylsulfonylpentan-2-one
CID 63192120
1-(2-chloro-6-fluorophenyl)-3-(3,5-difluorophenyl)propan-2-one
CID 61496497
1-(2-chloro-6-fluorophenyl)-5-methoxypentan-2-one
CID 63023516
1-(2-chloro-6-fluorophenyl)-4-(propan-2-ylamino)butan-2-one
CID 116556368

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-1-(2-chloro-6-fluorophenyl)butan-2-one?
The IUPAC name of 4-(4-aminophenyl)-1-(2-chloro-6-fluorophenyl)butan-2-one (CID 116605403) is 4-(4-aminophenyl)-1-(2-chloro-6-fluorophenyl)butan-2-one.
What is the SMILES notation for 4-(4-aminophenyl)-1-(2-chloro-6-fluorophenyl)butan-2-one?
The canonical SMILES for 4-(4-aminophenyl)-1-(2-chloro-6-fluorophenyl)butan-2-one is Nc1ccc(CCC(=O)Cc2c(F)cccc2Cl)cc1.
What is the InChIKey of 4-(4-aminophenyl)-1-(2-chloro-6-fluorophenyl)butan-2-one?
The InChIKey is JCECRLDWRZAYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO/c17-15-2-1-3-16(18)14(15)10-13(20)9-6-11-4-7-12(19)8-5-11/h1-5,7-8H,6,9-10,19H2.
What are the key properties of 4-(4-aminophenyl)-1-(2-chloro-6-fluorophenyl)butan-2-one?
4-(4-aminophenyl)-1-(2-chloro-6-fluorophenyl)butan-2-one has a molecular weight of 291.75 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-1-(2-chloro-6-fluorophenyl)butan-2-one is sourced from PubChem (CID 116605403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).