4-amino-1-(2,5-difluoro-4-methoxyphenyl)-2,2-dimethylbutan-1-one

C13H17F2NO2 — CID 116916391

IUPAC4-amino-1-(2,5-difluoro-4-methoxyphenyl)-2,2-dimethylbutan-1-one
SMILESCOc1cc(F)c(C(=O)C(C)(C)CCN)cc1F
InChIInChI=1S/C13H17F2NO2/c1-13(2,4-5-16)12(17)8-6-10(15)11(18-3)7-9(8)14/h6-7H,4-5,16H2,1-3H3
InChIKeyNHKQDCABQKKRPG-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.53
Rot. Bonds5

About 4-amino-1-(2,5-difluoro-4-methoxyphenyl)-2,2-dimethylbutan-1-one

4-amino-1-(2,5-difluoro-4-methoxyphenyl)-2,2-dimethylbutan-1-one (PubChem CID 116916391) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 4-amino-1-(2,5-difluoro-4-methoxyphenyl)-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name4-amino-1-(2,5-difluoro-4-methoxyphenyl)-2,2-dimethylbutan-1-one
PubChem CID116916391
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name4-amino-1-(2,5-difluoro-4-methoxyphenyl)-2,2-dimethylbutan-1-one
SMILESCOc1cc(F)c(C(=O)C(C)(C)CCN)cc1F
InChIInChI=1S/C13H17F2NO2/c1-13(2,4-5-16)12(17)8-6-10(15)11(18-3)7-9(8)14/h6-7H,4-5,16H2,1-3H3
InChIKeyNHKQDCABQKKRPG-UHFFFAOYSA-N
XLogP2.53
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethylbutan-1-one
CID 116916425
3-chloro-1-(4,5-difluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 146006147
4-amino-1-(5-bromo-2-fluorophenyl)-2,2-dimethylbutan-1-one
CID 116916389
3-amino-1-(5-fluoro-2,4-dimethoxyphenyl)propan-1-one
CID 117326578
1-(2,5-difluoro-4-methoxyphenyl)-2-methoxyethanone
CID 146010216
2-(aminomethyl)-1-(2,5-difluoro-4-methoxyphenyl)butan-1-one
CID 116923225
4-amino-1-(2,4-dimethoxy-6-methylphenyl)-2,2-dimethylbutan-1-one
CID 116916392
3-amino-1-(4,5-difluoro-2-methoxyphenyl)propan-1-one
CID 84783750
3-(2-fluoro-4,5-dimethoxyphenyl)-3-methylbutan-1-amine
CID 79830501
3-(2,5-difluoro-4-methoxyanilino)-2,2-dimethylpropanoic acid
CID 115136445
3-hydroxypropyl 2,5-difluoro-4-methoxybenzoate
CID 116863079
[2-(benzylamino)-5-fluoro-4-methoxyphenyl]-phenylmethanone;(2,5-difluoro-4-methoxyphenyl)-phenylmethanone;phenylmethanamine
CID 160605077

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2,5-difluoro-4-methoxyphenyl)-2,2-dimethylbutan-1-one?
The IUPAC name of 4-amino-1-(2,5-difluoro-4-methoxyphenyl)-2,2-dimethylbutan-1-one (CID 116916391) is 4-amino-1-(2,5-difluoro-4-methoxyphenyl)-2,2-dimethylbutan-1-one.
What is the SMILES notation for 4-amino-1-(2,5-difluoro-4-methoxyphenyl)-2,2-dimethylbutan-1-one?
The canonical SMILES for 4-amino-1-(2,5-difluoro-4-methoxyphenyl)-2,2-dimethylbutan-1-one is COc1cc(F)c(C(=O)C(C)(C)CCN)cc1F.
What is the InChIKey of 4-amino-1-(2,5-difluoro-4-methoxyphenyl)-2,2-dimethylbutan-1-one?
The InChIKey is NHKQDCABQKKRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-13(2,4-5-16)12(17)8-6-10(15)11(18-3)7-9(8)14/h6-7H,4-5,16H2,1-3H3.
What are the key properties of 4-amino-1-(2,5-difluoro-4-methoxyphenyl)-2,2-dimethylbutan-1-one?
4-amino-1-(2,5-difluoro-4-methoxyphenyl)-2,2-dimethylbutan-1-one has a molecular weight of 257.28 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2,5-difluoro-4-methoxyphenyl)-2,2-dimethylbutan-1-one is sourced from PubChem (CID 116916391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).