1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one

C14H19ClFNO — CID 59670696

IUPAC1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)C(CN)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C14H19ClFNO/c1-14(2,3)13(18)10(8-17)6-9-4-5-11(15)12(16)7-9/h4-5,7,10H,6,8,17H2,1-3H3
InChIKeyLONTZWXDKIJSRC-UHFFFAOYSA-N
MW271.76 g/mol
LogP3.21
Rot. Bonds4

About 1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one

1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one (PubChem CID 59670696) has the molecular formula C14H19ClFNO and a molecular weight of 271.76 g/mol. Its IUPAC name is 1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one
PubChem CID59670696
Molecular FormulaC14H19ClFNO
Molecular Weight271.76 g/mol
Exact Mass271.11
IUPAC Name1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)C(CN)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C14H19ClFNO/c1-14(2,3)13(18)10(8-17)6-9-4-5-11(15)12(16)7-9/h4-5,7,10H,6,8,17H2,1-3H3
InChIKeyLONTZWXDKIJSRC-UHFFFAOYSA-N
XLogP3.21
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.76
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
3-[(4-chloro-3-fluorophenyl)methyl]pentan-2-one
CID 107882807
2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentanoic acid
CID 107883000
tert-butyl 2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 114012328
2-[(4-chloro-3-fluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 107882988
2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 11053116
(2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 62717943
(2R)-2-amino-1-(4-chloro-3-fluorophenyl)-4-methylpentan-3-one
CID 59670759
methyl (2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 67966222
1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-one;2-(1-aminocyclopropyl)-1-(4-chlorophenyl)-4-methylpentan-3-one
CID 157100598
3-(4-chloro-3-fluorophenyl)-2-fluoropropanoic acid
CID 130820068
1-(4-chloro-3-fluorophenyl)-3,3-difluorobutan-2-one
CID 130985316

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one?
The IUPAC name of 1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one (CID 59670696) is 1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one?
The canonical SMILES for 1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one is CC(C)(C)C(=O)C(CN)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one?
The InChIKey is LONTZWXDKIJSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO/c1-14(2,3)13(18)10(8-17)6-9-4-5-11(15)12(16)7-9/h4-5,7,10H,6,8,17H2,1-3H3.
What are the key properties of 1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one?
1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one has a molecular weight of 271.76 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one is sourced from PubChem (CID 59670696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).