2-(2,2-difluoropropylamino)-4-heptylundecan-3-one

C21H41F2NO — CID 155068634

IUPAC2-(2,2-difluoropropylamino)-4-heptylundecan-3-one
SMILESCCCCCCCC(CCCCCCC)C(=O)C(C)NCC(C)(F)F
InChIInChI=1S/C21H41F2NO/c1-5-7-9-11-13-15-19(16-14-12-10-8-6-2)20(25)18(3)24-17-21(4,22)23/h18-19,24H,5-17H2,1-4H3
InChIKeyOAALXADHRPSGOE-UHFFFAOYSA-N
MW361.56 g/mol
LogP6.53
Rot. Bonds17

About 2-(2,2-difluoropropylamino)-4-heptylundecan-3-one

2-(2,2-difluoropropylamino)-4-heptylundecan-3-one (PubChem CID 155068634) has the molecular formula C21H41F2NO and a molecular weight of 361.56 g/mol. Its IUPAC name is 2-(2,2-difluoropropylamino)-4-heptylundecan-3-one.

Molecular Properties

Compound Name2-(2,2-difluoropropylamino)-4-heptylundecan-3-one
PubChem CID155068634
Molecular FormulaC21H41F2NO
Molecular Weight361.56 g/mol
Exact Mass361.32
IUPAC Name2-(2,2-difluoropropylamino)-4-heptylundecan-3-one
SMILESCCCCCCCC(CCCCCCC)C(=O)C(C)NCC(C)(F)F
InChIInChI=1S/C21H41F2NO/c1-5-7-9-11-13-15-19(16-14-12-10-8-6-2)20(25)18(3)24-17-21(4,22)23/h18-19,24H,5-17H2,1-4H3
InChIKeyOAALXADHRPSGOE-UHFFFAOYSA-N
XLogP6.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.56
LogP ≤ 56.53
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoropropylamino)-4-heptylundecan-3-one?
The IUPAC name of 2-(2,2-difluoropropylamino)-4-heptylundecan-3-one (CID 155068634) is 2-(2,2-difluoropropylamino)-4-heptylundecan-3-one.
What is the SMILES notation for 2-(2,2-difluoropropylamino)-4-heptylundecan-3-one?
The canonical SMILES for 2-(2,2-difluoropropylamino)-4-heptylundecan-3-one is CCCCCCCC(CCCCCCC)C(=O)C(C)NCC(C)(F)F.
What is the InChIKey of 2-(2,2-difluoropropylamino)-4-heptylundecan-3-one?
The InChIKey is OAALXADHRPSGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41F2NO/c1-5-7-9-11-13-15-19(16-14-12-10-8-6-2)20(25)18(3)24-17-21(4,22)23/h18-19,24H,5-17H2,1-4H3.
What are the key properties of 2-(2,2-difluoropropylamino)-4-heptylundecan-3-one?
2-(2,2-difluoropropylamino)-4-heptylundecan-3-one has a molecular weight of 361.56 g/mol, XLogP of 6.53, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoropropylamino)-4-heptylundecan-3-one is sourced from PubChem (CID 155068634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).