3-amino-4,4-difluoro-2-methyltridecan-5-one

C14H27F2NO — CID 11615909

IUPAC3-amino-4,4-difluoro-2-methyltridecan-5-one
SMILESCCCCCCCCC(=O)C(F)(F)C(N)C(C)C
InChIInChI=1S/C14H27F2NO/c1-4-5-6-7-8-9-10-12(18)14(15,16)13(17)11(2)3/h11,13H,4-10,17H2,1-3H3
InChIKeyRFCSSSNISCIYBM-UHFFFAOYSA-N
MW263.37 g/mol
LogP3.92
Rot. Bonds10

About 3-amino-4,4-difluoro-2-methyltridecan-5-one

3-amino-4,4-difluoro-2-methyltridecan-5-one (PubChem CID 11615909) has the molecular formula C14H27F2NO and a molecular weight of 263.37 g/mol. Its IUPAC name is 3-amino-4,4-difluoro-2-methyltridecan-5-one.

Molecular Properties

Compound Name3-amino-4,4-difluoro-2-methyltridecan-5-one
PubChem CID11615909
Molecular FormulaC14H27F2NO
Molecular Weight263.37 g/mol
Exact Mass263.21
IUPAC Name3-amino-4,4-difluoro-2-methyltridecan-5-one
SMILESCCCCCCCCC(=O)C(F)(F)C(N)C(C)C
InChIInChI=1S/C14H27F2NO/c1-4-5-6-7-8-9-10-12(18)14(15,16)13(17)11(2)3/h11,13H,4-10,17H2,1-3H3
InChIKeyRFCSSSNISCIYBM-UHFFFAOYSA-N
XLogP3.92
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 53.92
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

7,7-Difluoro-2-methyl-5-(propan-2-ylamino)heptan-3-one
CID 20766372
2-Amino-1-cyclohexyl-4,4-difluoro-6-methylheptane-3,5-dione
CID 21660229
1,4-Diamino-2,2-difluoro-6-methylheptan-3-one
CID 53683365
(2S)-2-amino-1-cyclohexyl-4,4-difluoro-6-methylheptane-3,5-dione
CID 53828519
(1S)-1-amino-1-(4,4-difluorocyclohexyl)propan-2-one
CID 59115482
(5S)-5-amino-1,1,1,2,2-pentafluoro-6-methylheptane-3,4-dione
CID 87991640
6-Amino-1,1,1-trifluoro-3-methylnonan-2-one
CID 88586887
4-Amino-7,7,7-trifluoro-2-methylheptan-3-one
CID 88980978
1-Amino-1-[2-(trifluoromethyl)cyclohexyl]propan-2-one
CID 121371206
(4R)-4-amino-4-(4,4-difluorocyclohexyl)butan-2-one
CID 121426448
2-(Aminomethyl)-4-(1,1-difluoropropyl)-3-methylcyclohexan-1-one
CID 135136296
1-Amino-3-methyl-1-[2-(trifluoromethyl)cyclohexyl]butan-2-one
CID 138525042

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,4-difluoro-2-methyltridecan-5-one?
The IUPAC name of 3-amino-4,4-difluoro-2-methyltridecan-5-one (CID 11615909) is 3-amino-4,4-difluoro-2-methyltridecan-5-one.
What is the SMILES notation for 3-amino-4,4-difluoro-2-methyltridecan-5-one?
The canonical SMILES for 3-amino-4,4-difluoro-2-methyltridecan-5-one is CCCCCCCCC(=O)C(F)(F)C(N)C(C)C.
What is the InChIKey of 3-amino-4,4-difluoro-2-methyltridecan-5-one?
The InChIKey is RFCSSSNISCIYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F2NO/c1-4-5-6-7-8-9-10-12(18)14(15,16)13(17)11(2)3/h11,13H,4-10,17H2,1-3H3.
What are the key properties of 3-amino-4,4-difluoro-2-methyltridecan-5-one?
3-amino-4,4-difluoro-2-methyltridecan-5-one has a molecular weight of 263.37 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,4-difluoro-2-methyltridecan-5-one is sourced from PubChem (CID 11615909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).