4-amino-1-(3-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-one

C13H18FNO2 — CID 116916448

IUPAC4-amino-1-(3-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-one
SMILESCOc1ccc(C(=O)CC(C)(C)CN)cc1F
InChIInChI=1S/C13H18FNO2/c1-13(2,8-15)7-11(16)9-4-5-12(17-3)10(14)6-9/h4-6H,7-8,15H2,1-3H3
InChIKeyNIQYDIRQRKYCAT-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.39
Rot. Bonds5

About 4-amino-1-(3-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-one

4-amino-1-(3-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-one (PubChem CID 116916448) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 4-amino-1-(3-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name4-amino-1-(3-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-one
PubChem CID116916448
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name4-amino-1-(3-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-one
SMILESCOc1ccc(C(=O)CC(C)(C)CN)cc1F
InChIInChI=1S/C13H18FNO2/c1-13(2,8-15)7-11(16)9-4-5-12(17-3)10(14)6-9/h4-6H,7-8,15H2,1-3H3
InChIKeyNIQYDIRQRKYCAT-UHFFFAOYSA-N
XLogP2.39
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 23354759
2-(aminomethyl)-2-ethyl-1-(3-fluoro-4-methoxyphenyl)butan-1-one
CID 116603784
5-amino-1-(3-fluoro-4-methoxyphenyl)pentan-1-one
CID 116571948
4-amino-N-(3-fluoro-4-methoxyphenyl)-N,3,3-trimethylbutanamide
CID 115157259
6-amino-1-(3-fluoro-4-methoxyphenyl)hexan-1-one
CID 116549979
2-amino-1-(3-fluoro-4-methoxyphenyl)-2-methylpentan-1-one
CID 116557002
3-ethoxy-1-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 105097300
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-iodobenzoate
CID 31981645
N-(2-amino-2-methylpropyl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanamide
CID 119626874
methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
CID 65096259
3-amino-1-(3-fluoro-4-methoxyphenyl)pentan-1-one
CID 81463484
3-amino-1-(3-fluoro-4-methoxyphenyl)-2-methylpropan-1-one
CID 116564462

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-one?
The IUPAC name of 4-amino-1-(3-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-one (CID 116916448) is 4-amino-1-(3-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 4-amino-1-(3-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 4-amino-1-(3-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-one is COc1ccc(C(=O)CC(C)(C)CN)cc1F.
What is the InChIKey of 4-amino-1-(3-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-one?
The InChIKey is NIQYDIRQRKYCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-13(2,8-15)7-11(16)9-4-5-12(17-3)10(14)6-9/h4-6H,7-8,15H2,1-3H3.
What are the key properties of 4-amino-1-(3-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-one?
4-amino-1-(3-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-one has a molecular weight of 239.29 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 116916448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).