4-amino-1-(3-chloro-2-fluorophenyl)-5-methylhexan-2-one

C13H17ClFNO — CID 102865298

IUPAC4-amino-1-(3-chloro-2-fluorophenyl)-5-methylhexan-2-one
SMILESCC(C)C(N)CC(=O)Cc1cccc(Cl)c1F
InChIInChI=1S/C13H17ClFNO/c1-8(2)12(16)7-10(17)6-9-4-3-5-11(14)13(9)15/h3-5,8,12H,6-7,16H2,1-2H3
InChIKeySCIXTBREIXSBGZ-UHFFFAOYSA-N
MW257.74 g/mol
LogP2.96
Rot. Bonds5

About 4-amino-1-(3-chloro-2-fluorophenyl)-5-methylhexan-2-one

4-amino-1-(3-chloro-2-fluorophenyl)-5-methylhexan-2-one (PubChem CID 102865298) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 4-amino-1-(3-chloro-2-fluorophenyl)-5-methylhexan-2-one.

Molecular Properties

Compound Name4-amino-1-(3-chloro-2-fluorophenyl)-5-methylhexan-2-one
PubChem CID102865298
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name4-amino-1-(3-chloro-2-fluorophenyl)-5-methylhexan-2-one
SMILESCC(C)C(N)CC(=O)Cc1cccc(Cl)c1F
InChIInChI=1S/C13H17ClFNO/c1-8(2)12(16)7-10(17)6-9-4-3-5-11(14)13(9)15/h3-5,8,12H,6-7,16H2,1-2H3
InChIKeySCIXTBREIXSBGZ-UHFFFAOYSA-N
XLogP2.96
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-amino-1-(3-chloro-2-fluorophenyl)-4-methylpentan-2-one
CID 102865240
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CID 82805455
4-amino-1-(2,5-dichlorophenyl)-5-methylhexan-2-one
CID 116606347
2-(3-chloro-2-fluorophenyl)acetamide
CID 91291585
1-(3-chloro-2-fluorophenyl)-3-ethylpentan-2-one
CID 82801918
4-amino-1-(2-bromophenyl)-5-methylhexan-2-one
CID 116606255
4-amino-1-(3-chlorophenyl)-5-methylhexan-2-one
CID 116606295
1-(3-chloro-2-fluorophenyl)-5-methoxyhexan-2-one
CID 102865728
4-amino-1-(2-fluoro-3-methoxyphenyl)pentan-2-one
CID 116555997
4-amino-1-(2,4-difluorophenyl)-5-methylhexan-2-one
CID 116606369
1-(3-chloro-2-fluorophenyl)-5-methylhex-5-en-2-one
CID 114473716
1-(3-chloro-2-fluorophenyl)-3-ethylsulfanylpropan-2-one
CID 102857196

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3-chloro-2-fluorophenyl)-5-methylhexan-2-one?
The IUPAC name of 4-amino-1-(3-chloro-2-fluorophenyl)-5-methylhexan-2-one (CID 102865298) is 4-amino-1-(3-chloro-2-fluorophenyl)-5-methylhexan-2-one.
What is the SMILES notation for 4-amino-1-(3-chloro-2-fluorophenyl)-5-methylhexan-2-one?
The canonical SMILES for 4-amino-1-(3-chloro-2-fluorophenyl)-5-methylhexan-2-one is CC(C)C(N)CC(=O)Cc1cccc(Cl)c1F.
What is the InChIKey of 4-amino-1-(3-chloro-2-fluorophenyl)-5-methylhexan-2-one?
The InChIKey is SCIXTBREIXSBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-8(2)12(16)7-10(17)6-9-4-3-5-11(14)13(9)15/h3-5,8,12H,6-7,16H2,1-2H3.
What are the key properties of 4-amino-1-(3-chloro-2-fluorophenyl)-5-methylhexan-2-one?
4-amino-1-(3-chloro-2-fluorophenyl)-5-methylhexan-2-one has a molecular weight of 257.74 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3-chloro-2-fluorophenyl)-5-methylhexan-2-one is sourced from PubChem (CID 102865298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).