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

C13H17ClFNO — CID 103042662

IUPAC6-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-one
SMILESCC(CN)CCC(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFNO/c1-9(8-16)2-4-11(17)6-10-3-5-13(15)12(14)7-10/h3,5,7,9H,2,4,6,8,16H2,1H3
InChIKeyDMMSGHJPVAKIEY-UHFFFAOYSA-N
MW257.74 g/mol
LogP2.97
Rot. Bonds6

About 6-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-one

6-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-one (PubChem CID 103042662) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 6-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-one.

Molecular Properties

Compound Name6-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-one
PubChem CID103042662
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name6-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-one
SMILESCC(CN)CCC(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFNO/c1-9(8-16)2-4-11(17)6-10-3-5-13(15)12(14)7-10/h3,5,7,9H,2,4,6,8,16H2,1H3
InChIKeyDMMSGHJPVAKIEY-UHFFFAOYSA-N
XLogP2.97
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Amino-3-(4-chloro-3-fluorophenyl)propan-2-one hydrochloride
CID 66922414
2-(3-Chlorophenyl)-3-methylbutanamide
CID 71977758
2-Amino-1-(5-chloro-2-fluorophenyl)ethan-1-one hydrochloride
CID 134691118
5-(2-Aminoethyl)-1-(3-chloro-4-fluorophenyl)-6-methylheptan-2-one
CID 103042575
1-(1-Aminocyclobutyl)-3-(3-chloro-4-fluorophenyl)propan-2-one
CID 103042612
2-(3-Chloro-4-fluorophenyl)-1-(2-methylpyrrolidin-3-yl)ethanone
CID 103042615
1-[4-(Aminomethyl)cyclohexyl]-2-(3-chloro-4-fluorophenyl)ethanone
CID 103042616
3-Amino-1-(3-chloro-4-fluorophenyl)-3-ethylpentan-2-one
CID 103042617
3-Amino-1-(3-chloro-4-fluorophenyl)-6-methoxyhexan-2-one
CID 103042620
5-Amino-1-(3-chloro-4-fluorophenyl)-3-methylpentan-2-one
CID 103042624
5-Amino-1-(3-chloro-4-fluorophenyl)-4-methylpentan-2-one
CID 103042629
1-[1-(Aminomethyl)cycloheptyl]-2-(3-chloro-4-fluorophenyl)ethanone
CID 103042646

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-one?
The IUPAC name of 6-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-one (CID 103042662) is 6-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-one.
What is the SMILES notation for 6-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-one?
The canonical SMILES for 6-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-one is CC(CN)CCC(=O)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 6-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-one?
The InChIKey is DMMSGHJPVAKIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-9(8-16)2-4-11(17)6-10-3-5-13(15)12(14)7-10/h3,5,7,9H,2,4,6,8,16H2,1H3.
What are the key properties of 6-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-one?
6-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-one has a molecular weight of 257.74 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-one is sourced from PubChem (CID 103042662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).