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

C9H13F2N3O — CID 59115465

IUPAC(1S)-1-azido-1-(4,4-difluorocyclohexyl)propan-2-one
SMILESCC(=O)[C@@H](N=[N+]=[N-])C1CCC(F)(F)CC1
InChIInChI=1S/C9H13F2N3O/c1-6(15)8(13-14-12)7-2-4-9(10,11)5-3-7/h7-8H,2-5H2,1H3/t8-/m1/s1
InChIKeyAUFBBKQWCNDLDN-MRVPVSSYSA-N
MW217.22 g/mol
LogP3.08
Rot. Bonds3

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

(1S)-1-azido-1-(4,4-difluorocyclohexyl)propan-2-one (PubChem CID 59115465) has the molecular formula C9H13F2N3O and a molecular weight of 217.22 g/mol. Its IUPAC name is (1S)-1-azido-1-(4,4-difluorocyclohexyl)propan-2-one.

Molecular Properties

Compound Name(1S)-1-azido-1-(4,4-difluorocyclohexyl)propan-2-one
PubChem CID59115465
Molecular FormulaC9H13F2N3O
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name(1S)-1-azido-1-(4,4-difluorocyclohexyl)propan-2-one
SMILESCC(=O)[C@@H](N=[N+]=[N-])C1CCC(F)(F)CC1
InChIInChI=1S/C9H13F2N3O/c1-6(15)8(13-14-12)7-2-4-9(10,11)5-3-7/h7-8H,2-5H2,1H3/t8-/m1/s1
InChIKeyAUFBBKQWCNDLDN-MRVPVSSYSA-N
XLogP3.08
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-azido-1-(4,4-difluorocyclohexyl)propan-2-one?
The IUPAC name of (1S)-1-azido-1-(4,4-difluorocyclohexyl)propan-2-one (CID 59115465) is (1S)-1-azido-1-(4,4-difluorocyclohexyl)propan-2-one.
What is the SMILES notation for (1S)-1-azido-1-(4,4-difluorocyclohexyl)propan-2-one?
The canonical SMILES for (1S)-1-azido-1-(4,4-difluorocyclohexyl)propan-2-one is CC(=O)[C@@H](N=[N+]=[N-])C1CCC(F)(F)CC1.
What is the InChIKey of (1S)-1-azido-1-(4,4-difluorocyclohexyl)propan-2-one?
The InChIKey is AUFBBKQWCNDLDN-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H13F2N3O/c1-6(15)8(13-14-12)7-2-4-9(10,11)5-3-7/h7-8H,2-5H2,1H3/t8-/m1/s1.
What are the key properties of (1S)-1-azido-1-(4,4-difluorocyclohexyl)propan-2-one?
(1S)-1-azido-1-(4,4-difluorocyclohexyl)propan-2-one has a molecular weight of 217.22 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-azido-1-(4,4-difluorocyclohexyl)propan-2-one is sourced from PubChem (CID 59115465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).