4,7-diamino-4-(difluoromethyl)heptan-3-one

C8H16F2N2O — CID 162608023

IUPAC4,7-diamino-4-(difluoromethyl)heptan-3-one
SMILESCCC(=O)C(N)(CCCN)C(F)F
InChIInChI=1S/C8H16F2N2O/c1-2-6(13)8(12,7(9)10)4-3-5-11/h7H,2-5,11-12H2,1H3
InChIKeyKLVQAQBKBXKLMJ-UHFFFAOYSA-N
MW194.22 g/mol
LogP0.67
Rot. Bonds6

About 4,7-diamino-4-(difluoromethyl)heptan-3-one

4,7-diamino-4-(difluoromethyl)heptan-3-one (PubChem CID 162608023) has the molecular formula C8H16F2N2O and a molecular weight of 194.22 g/mol. Its IUPAC name is 4,7-diamino-4-(difluoromethyl)heptan-3-one.

Molecular Properties

Compound Name4,7-diamino-4-(difluoromethyl)heptan-3-one
PubChem CID162608023
Molecular FormulaC8H16F2N2O
Molecular Weight194.22 g/mol
Exact Mass194.12
IUPAC Name4,7-diamino-4-(difluoromethyl)heptan-3-one
SMILESCCC(=O)C(N)(CCCN)C(F)F
InChIInChI=1S/C8H16F2N2O/c1-2-6(13)8(12,7(9)10)4-3-5-11/h7H,2-5,11-12H2,1H3
InChIKeyKLVQAQBKBXKLMJ-UHFFFAOYSA-N
XLogP0.67
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,7-diamino-4-(difluoromethyl)heptan-3-one?
The IUPAC name of 4,7-diamino-4-(difluoromethyl)heptan-3-one (CID 162608023) is 4,7-diamino-4-(difluoromethyl)heptan-3-one.
What is the SMILES notation for 4,7-diamino-4-(difluoromethyl)heptan-3-one?
The canonical SMILES for 4,7-diamino-4-(difluoromethyl)heptan-3-one is CCC(=O)C(N)(CCCN)C(F)F.
What is the InChIKey of 4,7-diamino-4-(difluoromethyl)heptan-3-one?
The InChIKey is KLVQAQBKBXKLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F2N2O/c1-2-6(13)8(12,7(9)10)4-3-5-11/h7H,2-5,11-12H2,1H3.
What are the key properties of 4,7-diamino-4-(difluoromethyl)heptan-3-one?
4,7-diamino-4-(difluoromethyl)heptan-3-one has a molecular weight of 194.22 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-diamino-4-(difluoromethyl)heptan-3-one is sourced from PubChem (CID 162608023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).