3-amino-1-(3-chloro-4-fluorophenyl)-4-phenylbutan-2-one

C16H15ClFNO — CID 103042497

IUPAC3-amino-1-(3-chloro-4-fluorophenyl)-4-phenylbutan-2-one
SMILESNC(Cc1ccccc1)C(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H15ClFNO/c17-13-8-12(6-7-14(13)18)10-16(20)15(19)9-11-4-2-1-3-5-11/h1-8,15H,9-10,19H2
InChIKeyZRUYIWMKIMLLHN-UHFFFAOYSA-N
MW291.75 g/mol
LogP3.16
Rot. Bonds5

About 3-amino-1-(3-chloro-4-fluorophenyl)-4-phenylbutan-2-one

3-amino-1-(3-chloro-4-fluorophenyl)-4-phenylbutan-2-one (PubChem CID 103042497) has the molecular formula C16H15ClFNO and a molecular weight of 291.75 g/mol. Its IUPAC name is 3-amino-1-(3-chloro-4-fluorophenyl)-4-phenylbutan-2-one.

Molecular Properties

Compound Name3-amino-1-(3-chloro-4-fluorophenyl)-4-phenylbutan-2-one
PubChem CID103042497
Molecular FormulaC16H15ClFNO
Molecular Weight291.75 g/mol
Exact Mass291.08
IUPAC Name3-amino-1-(3-chloro-4-fluorophenyl)-4-phenylbutan-2-one
SMILESNC(Cc1ccccc1)C(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H15ClFNO/c17-13-8-12(6-7-14(13)18)10-16(20)15(19)9-11-4-2-1-3-5-11/h1-8,15H,9-10,19H2
InChIKeyZRUYIWMKIMLLHN-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1,4-diphenylbutan-2-one
CID 20792391
3-amino-1-(3-chloro-4-fluorophenyl)butan-2-one
CID 103042495
3-amino-1-(2,6-difluorophenyl)-4-phenylbutan-2-one
CID 114935341
2-(3-chloro-4-fluorophenyl)-1-phenylethanone
CID 67471302
1-(3-chloro-4-fluorophenyl)-3-ethylpentan-2-one
CID 103042772
2-(3-chloro-4-fluorophenyl)-1-phenylethanamine
CID 81144923
3-amino-1-(3-bromo-4-methoxyphenyl)-4-phenylbutan-2-one
CID 116552604
2-amino-3-phenylpropanoic acid;chlorobenzene
CID 174438338
(2S)-2-amino-3-(2-chlorophenyl)propanoic acid;(2S)-2-amino-3-(3-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid
CID 160968473
(3S)-1,3-diamino-4-phenylbutan-2-one
CID 69216452
(2S)-2-acetamido-3-(3-chloro-4-fluorophenyl)propanoic acid
CID 96845765
3-amino-1-(4-chloro-3-fluorophenyl)hexan-2-one
CID 107890466

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-chloro-4-fluorophenyl)-4-phenylbutan-2-one?
The IUPAC name of 3-amino-1-(3-chloro-4-fluorophenyl)-4-phenylbutan-2-one (CID 103042497) is 3-amino-1-(3-chloro-4-fluorophenyl)-4-phenylbutan-2-one.
What is the SMILES notation for 3-amino-1-(3-chloro-4-fluorophenyl)-4-phenylbutan-2-one?
The canonical SMILES for 3-amino-1-(3-chloro-4-fluorophenyl)-4-phenylbutan-2-one is NC(Cc1ccccc1)C(=O)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-amino-1-(3-chloro-4-fluorophenyl)-4-phenylbutan-2-one?
The InChIKey is ZRUYIWMKIMLLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO/c17-13-8-12(6-7-14(13)18)10-16(20)15(19)9-11-4-2-1-3-5-11/h1-8,15H,9-10,19H2.
What are the key properties of 3-amino-1-(3-chloro-4-fluorophenyl)-4-phenylbutan-2-one?
3-amino-1-(3-chloro-4-fluorophenyl)-4-phenylbutan-2-one has a molecular weight of 291.75 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-chloro-4-fluorophenyl)-4-phenylbutan-2-one is sourced from PubChem (CID 103042497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).