4-(4-aminophenyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one

C17H17ClFNO — CID 116612829

IUPAC4-(4-aminophenyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one
SMILESCC(CC(=O)Cc1cccc(F)c1Cl)c1ccc(N)cc1
InChIInChI=1S/C17H17ClFNO/c1-11(12-5-7-14(20)8-6-12)9-15(21)10-13-3-2-4-16(19)17(13)18/h2-8,11H,9-10,20H2,1H3
InChIKeyBKLWNDPATPRRQY-UHFFFAOYSA-N
MW305.78 g/mol
LogP4.37
Rot. Bonds5

About 4-(4-aminophenyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one

4-(4-aminophenyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one (PubChem CID 116612829) has the molecular formula C17H17ClFNO and a molecular weight of 305.78 g/mol. Its IUPAC name is 4-(4-aminophenyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one.

Molecular Properties

Compound Name4-(4-aminophenyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one
PubChem CID116612829
Molecular FormulaC17H17ClFNO
Molecular Weight305.78 g/mol
Exact Mass305.10
IUPAC Name4-(4-aminophenyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one
SMILESCC(CC(=O)Cc1cccc(F)c1Cl)c1ccc(N)cc1
InChIInChI=1S/C17H17ClFNO/c1-11(12-5-7-14(20)8-6-12)9-15(21)10-13-3-2-4-16(19)17(13)18/h2-8,11H,9-10,20H2,1H3
InChIKeyBKLWNDPATPRRQY-UHFFFAOYSA-N
XLogP4.37
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-aminophenyl)-1-(2,3-dichlorophenyl)pentan-2-one
CID 107311478
4-(4-aminophenyl)-1-(2,6-difluorophenyl)pentan-2-one
CID 114935521
1-(2-chloro-3-fluorophenyl)-3-(dimethylamino)propan-2-one
CID 112653367
4-(4-aminophenyl)-1-thiophen-2-ylpentan-2-one
CID 116612699
1-(2-chloro-3-fluorophenyl)-4,4-dimethylpentan-2-one
CID 112653318
1-(2-chloro-3-fluorophenyl)-3,4-dimethylpentan-2-one
CID 115797412
3-(aminomethyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one
CID 116575236
1-(2-chloro-3-fluorophenyl)-3-phenylpentan-2-one
CID 115797326
1-(2-chloro-3-fluorophenyl)-5-hydroxypentan-2-one
CID 106677607
1-(2-chloro-3-fluorophenyl)-4-methylpentan-3-one
CID 112652607
(2R)-2-[(2-chloro-3-fluorophenyl)methoxy]propanoic acid
CID 104875534
1-(2,3-dichlorophenyl)-3-(2-fluorophenyl)sulfanylpropan-2-one
CID 107307923

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one?
The IUPAC name of 4-(4-aminophenyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one (CID 116612829) is 4-(4-aminophenyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one.
What is the SMILES notation for 4-(4-aminophenyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one?
The canonical SMILES for 4-(4-aminophenyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one is CC(CC(=O)Cc1cccc(F)c1Cl)c1ccc(N)cc1.
What is the InChIKey of 4-(4-aminophenyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one?
The InChIKey is BKLWNDPATPRRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO/c1-11(12-5-7-14(20)8-6-12)9-15(21)10-13-3-2-4-16(19)17(13)18/h2-8,11H,9-10,20H2,1H3.
What are the key properties of 4-(4-aminophenyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one?
4-(4-aminophenyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one has a molecular weight of 305.78 g/mol, XLogP of 4.37, 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-3-fluorophenyl)pentan-2-one is sourced from PubChem (CID 116612829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).