4-amino-1-(2,4-difluorophenyl)-6,6-dimethylheptan-2-one

C15H21F2NO — CID 116614717

IUPAC4-amino-1-(2,4-difluorophenyl)-6,6-dimethylheptan-2-one
SMILESCC(C)(C)CC(N)CC(=O)Cc1ccc(F)cc1F
InChIInChI=1S/C15H21F2NO/c1-15(2,3)9-12(18)8-13(19)6-10-4-5-11(16)7-14(10)17/h4-5,7,12H,6,8-9,18H2,1-3H3
InChIKeyKVDLRWLNVSPNCQ-UHFFFAOYSA-N
MW269.33 g/mol
LogP3.23
Rot. Bonds5

About 4-amino-1-(2,4-difluorophenyl)-6,6-dimethylheptan-2-one

4-amino-1-(2,4-difluorophenyl)-6,6-dimethylheptan-2-one (PubChem CID 116614717) has the molecular formula C15H21F2NO and a molecular weight of 269.33 g/mol. Its IUPAC name is 4-amino-1-(2,4-difluorophenyl)-6,6-dimethylheptan-2-one.

Molecular Properties

Compound Name4-amino-1-(2,4-difluorophenyl)-6,6-dimethylheptan-2-one
PubChem CID116614717
Molecular FormulaC15H21F2NO
Molecular Weight269.33 g/mol
Exact Mass269.16
IUPAC Name4-amino-1-(2,4-difluorophenyl)-6,6-dimethylheptan-2-one
SMILESCC(C)(C)CC(N)CC(=O)Cc1ccc(F)cc1F
InChIInChI=1S/C15H21F2NO/c1-15(2,3)9-12(18)8-13(19)6-10-4-5-11(16)7-14(10)17/h4-5,7,12H,6,8-9,18H2,1-3H3
InChIKeyKVDLRWLNVSPNCQ-UHFFFAOYSA-N
XLogP3.23
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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

4-amino-1-(2,4-difluorophenyl)-5-methylhexan-2-one
CID 116606369
1-(2,5-difluorophenyl)-4,6,6-trimethylheptan-2-one
CID 114964020
4-amino-1-(4-chloro-2-fluorophenyl)hexan-2-one
CID 114863569
4-amino-6,6-dimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one
CID 116614647
1-(2-bromo-4-fluorophenyl)-4,5,5-trimethylhexan-2-one
CID 114967990
1-(2,4-difluorophenyl)-4-ethyloctan-2-one
CID 64558686
1-(2,4-difluorophenyl)-3-(2,5-difluorophenyl)propan-2-one
CID 64558874
1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-amine
CID 63890430
N-(2-amino-3-ethylpentyl)-2-(2,4-difluorophenyl)acetamide
CID 106286035
1-(2,4-difluorophenyl)-3-(2-fluoro-4-hydroxyphenyl)propan-2-one
CID 58272812
1-(2,4-difluorophenyl)-3,3-dimethylbutan-2-amine
CID 62195909
1,3-bis(2,4-difluorophenyl)propan-2-amine
CID 64561196

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2,4-difluorophenyl)-6,6-dimethylheptan-2-one?
The IUPAC name of 4-amino-1-(2,4-difluorophenyl)-6,6-dimethylheptan-2-one (CID 116614717) is 4-amino-1-(2,4-difluorophenyl)-6,6-dimethylheptan-2-one.
What is the SMILES notation for 4-amino-1-(2,4-difluorophenyl)-6,6-dimethylheptan-2-one?
The canonical SMILES for 4-amino-1-(2,4-difluorophenyl)-6,6-dimethylheptan-2-one is CC(C)(C)CC(N)CC(=O)Cc1ccc(F)cc1F.
What is the InChIKey of 4-amino-1-(2,4-difluorophenyl)-6,6-dimethylheptan-2-one?
The InChIKey is KVDLRWLNVSPNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO/c1-15(2,3)9-12(18)8-13(19)6-10-4-5-11(16)7-14(10)17/h4-5,7,12H,6,8-9,18H2,1-3H3.
What are the key properties of 4-amino-1-(2,4-difluorophenyl)-6,6-dimethylheptan-2-one?
4-amino-1-(2,4-difluorophenyl)-6,6-dimethylheptan-2-one has a molecular weight of 269.33 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2,4-difluorophenyl)-6,6-dimethylheptan-2-one is sourced from PubChem (CID 116614717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).