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

C10H11ClFNO — CID 103042495

IUPAC3-amino-1-(3-chloro-4-fluorophenyl)butan-2-one
SMILESCC(N)C(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C10H11ClFNO/c1-6(13)10(14)5-7-2-3-9(12)8(11)4-7/h2-4,6H,5,13H2,1H3
InChIKeyBQWFMIRUXROGOL-UHFFFAOYSA-N
MW215.66 g/mol
LogP1.94
Rot. Bonds3

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

3-amino-1-(3-chloro-4-fluorophenyl)butan-2-one (PubChem CID 103042495) has the molecular formula C10H11ClFNO and a molecular weight of 215.66 g/mol. Its IUPAC name is 3-amino-1-(3-chloro-4-fluorophenyl)butan-2-one.

Molecular Properties

Compound Name3-amino-1-(3-chloro-4-fluorophenyl)butan-2-one
PubChem CID103042495
Molecular FormulaC10H11ClFNO
Molecular Weight215.66 g/mol
Exact Mass215.05
IUPAC Name3-amino-1-(3-chloro-4-fluorophenyl)butan-2-one
SMILESCC(N)C(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C10H11ClFNO/c1-6(13)10(14)5-7-2-3-9(12)8(11)4-7/h2-4,6H,5,13H2,1H3
InChIKeyBQWFMIRUXROGOL-UHFFFAOYSA-N
XLogP1.94
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.66
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3-amino-1-(3-chloro-4-fluorophenyl)-4-phenylbutan-2-one
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CID 103039327
N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylpropanamide
CID 110790499
5-(2-aminoethyl)-1-(3-chloro-4-fluorophenyl)-6-methylheptan-2-one
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2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-methylbutanamide
CID 62538439
1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one
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2-(3-chloro-4-fluorophenyl)ethanethioamide
CID 82671537
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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-chloro-4-fluorophenyl)butan-2-one?
The IUPAC name of 3-amino-1-(3-chloro-4-fluorophenyl)butan-2-one (CID 103042495) is 3-amino-1-(3-chloro-4-fluorophenyl)butan-2-one.
What is the SMILES notation for 3-amino-1-(3-chloro-4-fluorophenyl)butan-2-one?
The canonical SMILES for 3-amino-1-(3-chloro-4-fluorophenyl)butan-2-one is CC(N)C(=O)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-amino-1-(3-chloro-4-fluorophenyl)butan-2-one?
The InChIKey is BQWFMIRUXROGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO/c1-6(13)10(14)5-7-2-3-9(12)8(11)4-7/h2-4,6H,5,13H2,1H3.
What are the key properties of 3-amino-1-(3-chloro-4-fluorophenyl)butan-2-one?
3-amino-1-(3-chloro-4-fluorophenyl)butan-2-one has a molecular weight of 215.66 g/mol, XLogP of 1.94, 3 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)butan-2-one is sourced from PubChem (CID 103042495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).