1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-one;2-(1-aminocyclopropyl)-1-(4-chlorophenyl)-4-methylpentan-3-one

C28H37Cl2FN2O2 — CID 157100598

IUPAC1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-one;2-(1-aminocyclopropyl)-1-(4-chlorophenyl)-4-methylpentan-3-one
SMILESCC(C)C(=O)C(CN)Cc1ccc(Cl)c(F)c1.CC(C)C(=O)C(Cc1ccc(Cl)cc1)C1(N)CC1
InChIInChI=1S/C15H20ClNO.C13H17ClFNO/c1-10(2)14(18)13(15(17)7-8-15)9-11-3-5-12(16)6-4-11;1-8(2)13(17)10(7-16)5-9-3-4-11(14)12(15)6-9/h3-6,10,13H,7-9,17H2,1-2H3;3-4,6,8,10H,5,7,16H2,1-2H3
InChIKeyAFSJTYBZYOAERB-UHFFFAOYSA-N
MW523.52 g/mol
LogP6.04
Rot. Bonds10

About 1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-one;2-(1-aminocyclopropyl)-1-(4-chlorophenyl)-4-methylpentan-3-one

1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-one;2-(1-aminocyclopropyl)-1-(4-chlorophenyl)-4-methylpentan-3-one (PubChem CID 157100598) has the molecular formula C28H37Cl2FN2O2 and a molecular weight of 523.52 g/mol. Its IUPAC name is 1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-one;2-(1-aminocyclopropyl)-1-(4-chlorophenyl)-4-methylpentan-3-one.

Molecular Properties

Compound Name1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-one;2-(1-aminocyclopropyl)-1-(4-chlorophenyl)-4-methylpentan-3-one
PubChem CID157100598
Molecular FormulaC28H37Cl2FN2O2
Molecular Weight523.52 g/mol
Exact Mass522.22
IUPAC Name1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-one;2-(1-aminocyclopropyl)-1-(4-chlorophenyl)-4-methylpentan-3-one
SMILESCC(C)C(=O)C(CN)Cc1ccc(Cl)c(F)c1.CC(C)C(=O)C(Cc1ccc(Cl)cc1)C1(N)CC1
InChIInChI=1S/C15H20ClNO.C13H17ClFNO/c1-10(2)14(18)13(15(17)7-8-15)9-11-3-5-12(16)6-4-11;1-8(2)13(17)10(7-16)5-9-3-4-11(14)12(15)6-9/h3-6,10,13H,7-9,17H2,1-2H3;3-4,6,8,10H,5,7,16H2,1-2H3
InChIKeyAFSJTYBZYOAERB-UHFFFAOYSA-N
XLogP6.04
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.52
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-one;2-(1-aminocyclopropyl)-1-(4-chlorophenyl)-4-methylpentan-3-one with MolForge

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Related Compounds

1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one;1-[1-(4-chlorophenyl)-4-methyl-3-methylidenepentan-2-yl]cyclopropan-1-amine
CID 159532401
1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one
CID 59670696
(2R)-2-amino-1-(4-chloro-3-fluorophenyl)-4-methylpentan-3-one
CID 59670759
3-[(4-chloro-3-fluorophenyl)methyl]pentan-2-one
CID 107882807
2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentanoic acid
CID 107883000
2-[(4-chloro-3-fluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 107882988
4-(aminomethyl)-1-(4-chloro-3-fluorophenyl)-6-methylheptan-2-one
CID 114013173
1-chloro-4-(2-chloro-3-methylbutyl)-2-fluorobenzene
CID 130480157
3-amino-1-(4-chloro-3-fluorophenyl)hexan-2-one
CID 107890466
2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 11053116
(2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 62717943
2-(aminomethyl)-3-(3,4-difluorophenyl)-N,N-dimethylpropanamide
CID 55034945

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-one;2-(1-aminocyclopropyl)-1-(4-chlorophenyl)-4-methylpentan-3-one?
The IUPAC name of 1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-one;2-(1-aminocyclopropyl)-1-(4-chlorophenyl)-4-methylpentan-3-one (CID 157100598) is 1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-one;2-(1-aminocyclopropyl)-1-(4-chlorophenyl)-4-methylpentan-3-one.
What is the SMILES notation for 1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-one;2-(1-aminocyclopropyl)-1-(4-chlorophenyl)-4-methylpentan-3-one?
The canonical SMILES for 1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-one;2-(1-aminocyclopropyl)-1-(4-chlorophenyl)-4-methylpentan-3-one is CC(C)C(=O)C(CN)Cc1ccc(Cl)c(F)c1.CC(C)C(=O)C(Cc1ccc(Cl)cc1)C1(N)CC1.
What is the InChIKey of 1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-one;2-(1-aminocyclopropyl)-1-(4-chlorophenyl)-4-methylpentan-3-one?
The InChIKey is AFSJTYBZYOAERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO.C13H17ClFNO/c1-10(2)14(18)13(15(17)7-8-15)9-11-3-5-12(16)6-4-11;1-8(2)13(17)10(7-16)5-9-3-4-11(14)12(15)6-9/h3-6,10,13H,7-9,17H2,1-2H3;3-4,6,8,10H,5,7,16H2,1-2H3.
What are the key properties of 1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-one;2-(1-aminocyclopropyl)-1-(4-chlorophenyl)-4-methylpentan-3-one?
1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-one;2-(1-aminocyclopropyl)-1-(4-chlorophenyl)-4-methylpentan-3-one has a molecular weight of 523.52 g/mol, XLogP of 6.04, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-one;2-(1-aminocyclopropyl)-1-(4-chlorophenyl)-4-methylpentan-3-one is sourced from PubChem (CID 157100598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).