4,7-Diamino-4-(difluoromethyl)-2-methylheptan-3-one

C9H18F2N2O — CID 153503767

IUPAC4,7-diamino-4-(difluoromethyl)-2-methylheptan-3-one
SMILESCC(C)C(=O)C(CCCN)(C(F)F)N
InChIInChI=1S/C9H18F2N2O/c1-6(2)7(14)9(13,8(10)11)4-3-5-12/h6,8H,3-5,12-13H2,1-2H3
InChIKeyPPJVTAPMJMJVEG-UHFFFAOYSA-N
MW208.25 g/mol
LogP0.60
Rot. Bonds6

About 4,7-Diamino-4-(difluoromethyl)-2-methylheptan-3-one

4,7-Diamino-4-(difluoromethyl)-2-methylheptan-3-one (PubChem CID 153503767) has the molecular formula C9H18F2N2O and a molecular weight of 208.25 g/mol. Its IUPAC name is 4,7-diamino-4-(difluoromethyl)-2-methylheptan-3-one.

Molecular Properties

Compound Name4,7-Diamino-4-(difluoromethyl)-2-methylheptan-3-one
PubChem CID153503767
Molecular FormulaC9H18F2N2O
Molecular Weight208.25 g/mol
Exact Mass208.14
IUPAC Name4,7-diamino-4-(difluoromethyl)-2-methylheptan-3-one
SMILESCC(C)C(=O)C(CCCN)(C(F)F)N
InChIInChI=1S/C9H18F2N2O/c1-6(2)7(14)9(13,8(10)11)4-3-5-12/h6,8H,3-5,12-13H2,1-2H3
InChIKeyPPJVTAPMJMJVEG-UHFFFAOYSA-N
XLogP0.60
TPSA69.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity197

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,7-Diamino-4-(difluoromethyl)-2-methylheptan-3-one?
The IUPAC name of 4,7-Diamino-4-(difluoromethyl)-2-methylheptan-3-one (CID 153503767) is 4,7-diamino-4-(difluoromethyl)-2-methylheptan-3-one.
What is the SMILES notation for 4,7-Diamino-4-(difluoromethyl)-2-methylheptan-3-one?
The canonical SMILES for 4,7-Diamino-4-(difluoromethyl)-2-methylheptan-3-one is CC(C)C(=O)C(CCCN)(C(F)F)N.
What is the InChIKey of 4,7-Diamino-4-(difluoromethyl)-2-methylheptan-3-one?
The InChIKey is PPJVTAPMJMJVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F2N2O/c1-6(2)7(14)9(13,8(10)11)4-3-5-12/h6,8H,3-5,12-13H2,1-2H3.
What are the key properties of 4,7-Diamino-4-(difluoromethyl)-2-methylheptan-3-one?
4,7-Diamino-4-(difluoromethyl)-2-methylheptan-3-one has a molecular weight of 208.25 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-Diamino-4-(difluoromethyl)-2-methylheptan-3-one is sourced from PubChem (CID 153503767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).