7-amino-1-(3,5-difluorophenyl)-5,5-dimethylheptan-2-one

C15H21F2NO — CID 105411953

IUPAC7-amino-1-(3,5-difluorophenyl)-5,5-dimethylheptan-2-one
SMILESCC(C)(CCN)CCC(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C15H21F2NO/c1-15(2,5-6-18)4-3-14(19)9-11-7-12(16)10-13(17)8-11/h7-8,10H,3-6,9,18H2,1-2H3
InChIKeyCJPDHEHEDNYSSF-UHFFFAOYSA-N
MW269.33 g/mol
LogP3.23
Rot. Bonds7

About 7-amino-1-(3,5-difluorophenyl)-5,5-dimethylheptan-2-one

7-amino-1-(3,5-difluorophenyl)-5,5-dimethylheptan-2-one (PubChem CID 105411953) has the molecular formula C15H21F2NO and a molecular weight of 269.33 g/mol. Its IUPAC name is 7-amino-1-(3,5-difluorophenyl)-5,5-dimethylheptan-2-one.

Molecular Properties

Compound Name7-amino-1-(3,5-difluorophenyl)-5,5-dimethylheptan-2-one
PubChem CID105411953
Molecular FormulaC15H21F2NO
Molecular Weight269.33 g/mol
Exact Mass269.16
IUPAC Name7-amino-1-(3,5-difluorophenyl)-5,5-dimethylheptan-2-one
SMILESCC(C)(CCN)CCC(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C15H21F2NO/c1-15(2,5-6-18)4-3-14(19)9-11-7-12(16)10-13(17)8-11/h7-8,10H,3-6,9,18H2,1-2H3
InChIKeyCJPDHEHEDNYSSF-UHFFFAOYSA-N
XLogP3.23
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-amino-1-(4-fluorophenyl)-5,5-dimethylheptan-2-one
CID 116574767
7-amino-5,5-dimethyl-1-phenylheptan-2-one
CID 116574700
7-amino-1-(2-fluorophenyl)-5,5-dimethylheptan-2-one
CID 116574862
4-(tert-butylamino)-1-(3,5-difluorophenyl)butan-2-one
CID 105411896
1-(3,5-difluorophenyl)-5-methylhex-5-en-2-one
CID 114473505
1-(3,5-difluorophenyl)-5-methylhexan-2-one
CID 62619889
1-(3,5-difluorophenyl)butan-2-one
CID 61496651
5-(2-aminoethyl)-1-(3-bromo-5-fluorophenyl)-6,6-dimethylheptan-2-one
CID 116578422
1-tert-butylsulfanyl-3-(3,5-difluorophenyl)propan-2-one
CID 105405276
7-amino-1-(furan-2-yl)-5,5-dimethylheptan-2-one
CID 116574856
1-(3,5-difluorophenyl)-3,3-dimethylbutan-2-one
CID 59128716
1-(2-aminoethoxy)-3-(3,5-difluorophenyl)propan-2-one
CID 105412017

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(3,5-difluorophenyl)-5,5-dimethylheptan-2-one?
The IUPAC name of 7-amino-1-(3,5-difluorophenyl)-5,5-dimethylheptan-2-one (CID 105411953) is 7-amino-1-(3,5-difluorophenyl)-5,5-dimethylheptan-2-one.
What is the SMILES notation for 7-amino-1-(3,5-difluorophenyl)-5,5-dimethylheptan-2-one?
The canonical SMILES for 7-amino-1-(3,5-difluorophenyl)-5,5-dimethylheptan-2-one is CC(C)(CCN)CCC(=O)Cc1cc(F)cc(F)c1.
What is the InChIKey of 7-amino-1-(3,5-difluorophenyl)-5,5-dimethylheptan-2-one?
The InChIKey is CJPDHEHEDNYSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO/c1-15(2,5-6-18)4-3-14(19)9-11-7-12(16)10-13(17)8-11/h7-8,10H,3-6,9,18H2,1-2H3.
What are the key properties of 7-amino-1-(3,5-difluorophenyl)-5,5-dimethylheptan-2-one?
7-amino-1-(3,5-difluorophenyl)-5,5-dimethylheptan-2-one has a molecular weight of 269.33 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(3,5-difluorophenyl)-5,5-dimethylheptan-2-one is sourced from PubChem (CID 105411953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).