(4S)-4-amino-1-azido-5-cyclohexyl-2,2-difluoropentan-3-one

C11H18F2N4O — CID 56988466

IUPAC(4S)-4-amino-1-azido-5-cyclohexyl-2,2-difluoropentan-3-one
SMILES[N-]=[N+]=NCC(F)(F)C(=O)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C11H18F2N4O/c12-11(13,7-16-17-15)10(18)9(14)6-8-4-2-1-3-5-8/h8-9H,1-7,14H2/t9-/m0/s1
InChIKeyMPCXZBNILBOGLX-VIFPVBQESA-N
MW260.29 g/mol
LogP2.80
Rot. Bonds6

About (4S)-4-amino-1-azido-5-cyclohexyl-2,2-difluoropentan-3-one

(4S)-4-amino-1-azido-5-cyclohexyl-2,2-difluoropentan-3-one (PubChem CID 56988466) has the molecular formula C11H18F2N4O and a molecular weight of 260.29 g/mol. Its IUPAC name is (4S)-4-amino-1-azido-5-cyclohexyl-2,2-difluoropentan-3-one.

Molecular Properties

Compound Name(4S)-4-amino-1-azido-5-cyclohexyl-2,2-difluoropentan-3-one
PubChem CID56988466
Molecular FormulaC11H18F2N4O
Molecular Weight260.29 g/mol
Exact Mass260.14
IUPAC Name(4S)-4-amino-1-azido-5-cyclohexyl-2,2-difluoropentan-3-one
SMILES[N-]=[N+]=NCC(F)(F)C(=O)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C11H18F2N4O/c12-11(13,7-16-17-15)10(18)9(14)6-8-4-2-1-3-5-8/h8-9H,1-7,14H2/t9-/m0/s1
InChIKeyMPCXZBNILBOGLX-VIFPVBQESA-N
XLogP2.80
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-1-azido-5-cyclohexyl-2,2-difluoropentan-3-one?
The IUPAC name of (4S)-4-amino-1-azido-5-cyclohexyl-2,2-difluoropentan-3-one (CID 56988466) is (4S)-4-amino-1-azido-5-cyclohexyl-2,2-difluoropentan-3-one.
What is the SMILES notation for (4S)-4-amino-1-azido-5-cyclohexyl-2,2-difluoropentan-3-one?
The canonical SMILES for (4S)-4-amino-1-azido-5-cyclohexyl-2,2-difluoropentan-3-one is [N-]=[N+]=NCC(F)(F)C(=O)[C@@H](N)CC1CCCCC1.
What is the InChIKey of (4S)-4-amino-1-azido-5-cyclohexyl-2,2-difluoropentan-3-one?
The InChIKey is MPCXZBNILBOGLX-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18F2N4O/c12-11(13,7-16-17-15)10(18)9(14)6-8-4-2-1-3-5-8/h8-9H,1-7,14H2/t9-/m0/s1.
What are the key properties of (4S)-4-amino-1-azido-5-cyclohexyl-2,2-difluoropentan-3-one?
(4S)-4-amino-1-azido-5-cyclohexyl-2,2-difluoropentan-3-one has a molecular weight of 260.29 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-1-azido-5-cyclohexyl-2,2-difluoropentan-3-one is sourced from PubChem (CID 56988466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).