(1S)-1-amino-1-(4,4-difluorocyclohexyl)propan-2-one;(1S)-1-azido-1-(4,4-difluorocyclohexyl)propan-2-one

C18H28F4N4O2 — CID 158321427

IUPAC(1S)-1-amino-1-(4,4-difluorocyclohexyl)propan-2-one;(1S)-1-azido-1-(4,4-difluorocyclohexyl)propan-2-one
SMILESCC(=O)[C@@H](N)C1CCC(F)(F)CC1.CC(=O)[C@@H](N=[N+]=[N-])C1CCC(F)(F)CC1
InChIInChI=1S/C9H13F2N3O.C9H15F2NO/c1-6(15)8(13-14-12)7-2-4-9(10,11)5-3-7;1-6(13)8(12)7-2-4-9(10,11)5-3-7/h7-8H,2-5H2,1H3;7-8H,2-5,12H2,1H3/t2*8-/m11/s1
InChIKeyGOWZSOOLJWDXFC-NWKMIUOTSA-N
MW408.44 g/mol
LogP4.81
Rot. Bonds5

About (1S)-1-amino-1-(4,4-difluorocyclohexyl)propan-2-one;(1S)-1-azido-1-(4,4-difluorocyclohexyl)propan-2-one

(1S)-1-amino-1-(4,4-difluorocyclohexyl)propan-2-one;(1S)-1-azido-1-(4,4-difluorocyclohexyl)propan-2-one (PubChem CID 158321427) has the molecular formula C18H28F4N4O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is (1S)-1-amino-1-(4,4-difluorocyclohexyl)propan-2-one;(1S)-1-azido-1-(4,4-difluorocyclohexyl)propan-2-one.

Molecular Properties

Compound Name(1S)-1-amino-1-(4,4-difluorocyclohexyl)propan-2-one;(1S)-1-azido-1-(4,4-difluorocyclohexyl)propan-2-one
PubChem CID158321427
Molecular FormulaC18H28F4N4O2
Molecular Weight408.44 g/mol
Exact Mass408.21
IUPAC Name(1S)-1-amino-1-(4,4-difluorocyclohexyl)propan-2-one;(1S)-1-azido-1-(4,4-difluorocyclohexyl)propan-2-one
SMILESCC(=O)[C@@H](N)C1CCC(F)(F)CC1.CC(=O)[C@@H](N=[N+]=[N-])C1CCC(F)(F)CC1
InChIInChI=1S/C9H13F2N3O.C9H15F2NO/c1-6(15)8(13-14-12)7-2-4-9(10,11)5-3-7;1-6(13)8(12)7-2-4-9(10,11)5-3-7/h7-8H,2-5H2,1H3;7-8H,2-5,12H2,1H3/t2*8-/m11/s1
InChIKeyGOWZSOOLJWDXFC-NWKMIUOTSA-N
XLogP4.81
TPSA108.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (1S)-1-amino-1-(4,4-difluorocyclohexyl)propan-2-one;(1S)-1-azido-1-(4,4-difluorocyclohexyl)propan-2-one?
The IUPAC name of (1S)-1-amino-1-(4,4-difluorocyclohexyl)propan-2-one;(1S)-1-azido-1-(4,4-difluorocyclohexyl)propan-2-one (CID 158321427) is (1S)-1-amino-1-(4,4-difluorocyclohexyl)propan-2-one;(1S)-1-azido-1-(4,4-difluorocyclohexyl)propan-2-one.
What is the SMILES notation for (1S)-1-amino-1-(4,4-difluorocyclohexyl)propan-2-one;(1S)-1-azido-1-(4,4-difluorocyclohexyl)propan-2-one?
The canonical SMILES for (1S)-1-amino-1-(4,4-difluorocyclohexyl)propan-2-one;(1S)-1-azido-1-(4,4-difluorocyclohexyl)propan-2-one is CC(=O)[C@@H](N)C1CCC(F)(F)CC1.CC(=O)[C@@H](N=[N+]=[N-])C1CCC(F)(F)CC1.
What is the InChIKey of (1S)-1-amino-1-(4,4-difluorocyclohexyl)propan-2-one;(1S)-1-azido-1-(4,4-difluorocyclohexyl)propan-2-one?
The InChIKey is GOWZSOOLJWDXFC-NWKMIUOTSA-N. The full InChI is InChI=1S/C9H13F2N3O.C9H15F2NO/c1-6(15)8(13-14-12)7-2-4-9(10,11)5-3-7;1-6(13)8(12)7-2-4-9(10,11)5-3-7/h7-8H,2-5H2,1H3;7-8H,2-5,12H2,1H3/t2*8-/m11/s1.
What are the key properties of (1S)-1-amino-1-(4,4-difluorocyclohexyl)propan-2-one;(1S)-1-azido-1-(4,4-difluorocyclohexyl)propan-2-one?
(1S)-1-amino-1-(4,4-difluorocyclohexyl)propan-2-one;(1S)-1-azido-1-(4,4-difluorocyclohexyl)propan-2-one has a molecular weight of 408.44 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-amino-1-(4,4-difluorocyclohexyl)propan-2-one;(1S)-1-azido-1-(4,4-difluorocyclohexyl)propan-2-one is sourced from PubChem (CID 158321427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).