1-[4-(aminomethyl)phenyl]-1-fluoro-3-methylbutan-2-one

C12H16FNO — CID 176742060

IUPAC1-[4-(aminomethyl)phenyl]-1-fluoro-3-methylbutan-2-one
SMILESCC(C)C(=O)C(F)c1ccc(CN)cc1
InChIInChI=1S/C12H16FNO/c1-8(2)12(15)11(13)10-5-3-9(7-14)4-6-10/h3-6,8,11H,7,14H2,1-2H3
InChIKeyIMOHWIJUEPXJRW-UHFFFAOYSA-N
MW209.26 g/mol
LogP2.38
Rot. Bonds4

About 1-[4-(aminomethyl)phenyl]-1-fluoro-3-methylbutan-2-one

1-[4-(aminomethyl)phenyl]-1-fluoro-3-methylbutan-2-one (PubChem CID 176742060) has the molecular formula C12H16FNO and a molecular weight of 209.26 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenyl]-1-fluoro-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[4-(aminomethyl)phenyl]-1-fluoro-3-methylbutan-2-one
PubChem CID176742060
Molecular FormulaC12H16FNO
Molecular Weight209.26 g/mol
Exact Mass209.12
IUPAC Name1-[4-(aminomethyl)phenyl]-1-fluoro-3-methylbutan-2-one
SMILESCC(C)C(=O)C(F)c1ccc(CN)cc1
InChIInChI=1S/C12H16FNO/c1-8(2)12(15)11(13)10-5-3-9(7-14)4-6-10/h3-6,8,11H,7,14H2,1-2H3
InChIKeyIMOHWIJUEPXJRW-UHFFFAOYSA-N
XLogP2.38
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[4-(aminomethyl)phenyl]-1-fluoro-3-methylbutan-2-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

[4-(3-methylbutan-2-yl)phenyl]methanamine
CID 115015008
[4-(aminomethyl)phenyl]methyl 2-methylpropanoate
CID 166101467
propan-2-yl 2-[4-(aminomethyl)phenyl]propanoate
CID 174916032
3-[4-(aminomethyl)phenyl]-2-methylpropanoic acid;hydrochloride
CID 139945600
2-amino-2-[4-(aminomethyl)phenyl]acetic acid
CID 21252767
N-[4-(aminomethyl)phenyl]-2-methylpropanehydrazide
CID 174490101
N-[[4-(aminomethyl)phenyl]methyl]-N,2-dimethylpropanamide
CID 60921311
N-[4-(aminomethyl)phenyl]-N,2-dimethylpropanamide
CID 28755580
1-[2-[1-[4-(aminomethyl)phenyl]ethyl]cyclopropyl]ethanol
CID 174775729
N-[4-(aminomethyl)phenyl]-N-propan-2-ylacetamide
CID 43275962
3-[4-(aminomethyl)phenyl]-2-fluoropropanoic acid
CID 138583979
[4-[cyclopropyl(fluoro)methyl]phenyl]methanamine
CID 83856209

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)phenyl]-1-fluoro-3-methylbutan-2-one?
The IUPAC name of 1-[4-(aminomethyl)phenyl]-1-fluoro-3-methylbutan-2-one (CID 176742060) is 1-[4-(aminomethyl)phenyl]-1-fluoro-3-methylbutan-2-one.
What is the SMILES notation for 1-[4-(aminomethyl)phenyl]-1-fluoro-3-methylbutan-2-one?
The canonical SMILES for 1-[4-(aminomethyl)phenyl]-1-fluoro-3-methylbutan-2-one is CC(C)C(=O)C(F)c1ccc(CN)cc1.
What is the InChIKey of 1-[4-(aminomethyl)phenyl]-1-fluoro-3-methylbutan-2-one?
The InChIKey is IMOHWIJUEPXJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO/c1-8(2)12(15)11(13)10-5-3-9(7-14)4-6-10/h3-6,8,11H,7,14H2,1-2H3.
What are the key properties of 1-[4-(aminomethyl)phenyl]-1-fluoro-3-methylbutan-2-one?
1-[4-(aminomethyl)phenyl]-1-fluoro-3-methylbutan-2-one has a molecular weight of 209.26 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)phenyl]-1-fluoro-3-methylbutan-2-one is sourced from PubChem (CID 176742060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).