7-amino-1-(2,3-difluoro-4-methylphenyl)heptan-1-one

C14H19F2NO — CID 107514831

IUPAC7-amino-1-(2,3-difluoro-4-methylphenyl)heptan-1-one
SMILESCc1ccc(C(=O)CCCCCCN)c(F)c1F
InChIInChI=1S/C14H19F2NO/c1-10-7-8-11(14(16)13(10)15)12(18)6-4-2-3-5-9-17/h7-8H,2-6,9,17H2,1H3
InChIKeyLKQTZBLINYCHQF-UHFFFAOYSA-N
MW255.31 g/mol
LogP3.37
Rot. Bonds7

About 7-amino-1-(2,3-difluoro-4-methylphenyl)heptan-1-one

7-amino-1-(2,3-difluoro-4-methylphenyl)heptan-1-one (PubChem CID 107514831) has the molecular formula C14H19F2NO and a molecular weight of 255.31 g/mol. Its IUPAC name is 7-amino-1-(2,3-difluoro-4-methylphenyl)heptan-1-one.

Molecular Properties

Compound Name7-amino-1-(2,3-difluoro-4-methylphenyl)heptan-1-one
PubChem CID107514831
Molecular FormulaC14H19F2NO
Molecular Weight255.31 g/mol
Exact Mass255.14
IUPAC Name7-amino-1-(2,3-difluoro-4-methylphenyl)heptan-1-one
SMILESCc1ccc(C(=O)CCCCCCN)c(F)c1F
InChIInChI=1S/C14H19F2NO/c1-10-7-8-11(14(16)13(10)15)12(18)6-4-2-3-5-9-17/h7-8H,2-6,9,17H2,1H3
InChIKeyLKQTZBLINYCHQF-UHFFFAOYSA-N
XLogP3.37
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-amino-1-(2,4-dimethylphenyl)heptan-1-one
CID 116551380
7-amino-1-(2,4,5-trimethylphenyl)heptan-1-one
CID 116551392
2-chloro-1-(2,3-difluoro-4-methylphenyl)ethanone
CID 130981144
2-(2-aminoethoxy)-1-(2,3-difluoro-4-methylphenyl)ethanone
CID 107514948
7-amino-1-(3,4-dimethylphenyl)heptan-1-one
CID 116551492
4-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one
CID 107514965
3-(2,3-difluoro-4-methylphenyl)-3-oxopropanoic acid
CID 170887172
4-hydroxy-1-(2,3,4-trifluorophenyl)butan-1-one
CID 106677471
5-amino-1-(2-methylthiophen-3-yl)pentan-1-one
CID 102839436
7-amino-1-(3-chloro-4-methylphenyl)heptan-1-one
CID 107561224
5-amino-1-(2-chloro-5-fluorophenyl)pentan-1-one
CID 105396458
4-methoxy-1-(2,3,4-trifluorophenyl)butan-1-one
CID 65092549

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(2,3-difluoro-4-methylphenyl)heptan-1-one?
The IUPAC name of 7-amino-1-(2,3-difluoro-4-methylphenyl)heptan-1-one (CID 107514831) is 7-amino-1-(2,3-difluoro-4-methylphenyl)heptan-1-one.
What is the SMILES notation for 7-amino-1-(2,3-difluoro-4-methylphenyl)heptan-1-one?
The canonical SMILES for 7-amino-1-(2,3-difluoro-4-methylphenyl)heptan-1-one is Cc1ccc(C(=O)CCCCCCN)c(F)c1F.
What is the InChIKey of 7-amino-1-(2,3-difluoro-4-methylphenyl)heptan-1-one?
The InChIKey is LKQTZBLINYCHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO/c1-10-7-8-11(14(16)13(10)15)12(18)6-4-2-3-5-9-17/h7-8H,2-6,9,17H2,1H3.
What are the key properties of 7-amino-1-(2,3-difluoro-4-methylphenyl)heptan-1-one?
7-amino-1-(2,3-difluoro-4-methylphenyl)heptan-1-one has a molecular weight of 255.31 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(2,3-difluoro-4-methylphenyl)heptan-1-one is sourced from PubChem (CID 107514831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).