N-[(1S,5R,6R)-6-amino-5-pentan-3-yloxycyclohex-3-en-1-yl]-2,2-difluoroacetamide

C13H22F2N2O2 — CID 90374673

IUPACN-[(1S,5R,6R)-6-amino-5-pentan-3-yloxycyclohex-3-en-1-yl]-2,2-difluoroacetamide
SMILESCCC(CC)O[C@@H]1C=CC[C@H](NC(=O)C(F)F)[C@H]1N
InChIInChI=1S/C13H22F2N2O2/c1-3-8(4-2)19-10-7-5-6-9(11(10)16)17-13(18)12(14)15/h5,7-12H,3-4,6,16H2,1-2H3,(H,17,18)/t9-,10+,11+/m0/s1
InChIKeyNNIOXNQSXSOLQO-HBNTYKKESA-N
MW276.33 g/mol
LogP1.60
Rot. Bonds6

About N-[(1S,5R,6R)-6-amino-5-pentan-3-yloxycyclohex-3-en-1-yl]-2,2-difluoroacetamide

N-[(1S,5R,6R)-6-amino-5-pentan-3-yloxycyclohex-3-en-1-yl]-2,2-difluoroacetamide (PubChem CID 90374673) has the molecular formula C13H22F2N2O2 and a molecular weight of 276.33 g/mol. Its IUPAC name is N-[(1S,5R,6R)-6-amino-5-pentan-3-yloxycyclohex-3-en-1-yl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[(1S,5R,6R)-6-amino-5-pentan-3-yloxycyclohex-3-en-1-yl]-2,2-difluoroacetamide
PubChem CID90374673
Molecular FormulaC13H22F2N2O2
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC NameN-[(1S,5R,6R)-6-amino-5-pentan-3-yloxycyclohex-3-en-1-yl]-2,2-difluoroacetamide
SMILESCCC(CC)O[C@@H]1C=CC[C@H](NC(=O)C(F)F)[C@H]1N
InChIInChI=1S/C13H22F2N2O2/c1-3-8(4-2)19-10-7-5-6-9(11(10)16)17-13(18)12(14)15/h5,7-12H,3-4,6,16H2,1-2H3,(H,17,18)/t9-,10+,11+/m0/s1
InChIKeyNNIOXNQSXSOLQO-HBNTYKKESA-N
XLogP1.60
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R,6R)-6-amino-5-pentan-3-yloxycyclohex-3-en-1-yl]-2,2-difluoroacetamide?
The IUPAC name of N-[(1S,5R,6R)-6-amino-5-pentan-3-yloxycyclohex-3-en-1-yl]-2,2-difluoroacetamide (CID 90374673) is N-[(1S,5R,6R)-6-amino-5-pentan-3-yloxycyclohex-3-en-1-yl]-2,2-difluoroacetamide.
What is the SMILES notation for N-[(1S,5R,6R)-6-amino-5-pentan-3-yloxycyclohex-3-en-1-yl]-2,2-difluoroacetamide?
The canonical SMILES for N-[(1S,5R,6R)-6-amino-5-pentan-3-yloxycyclohex-3-en-1-yl]-2,2-difluoroacetamide is CCC(CC)O[C@@H]1C=CC[C@H](NC(=O)C(F)F)[C@H]1N.
What is the InChIKey of N-[(1S,5R,6R)-6-amino-5-pentan-3-yloxycyclohex-3-en-1-yl]-2,2-difluoroacetamide?
The InChIKey is NNIOXNQSXSOLQO-HBNTYKKESA-N. The full InChI is InChI=1S/C13H22F2N2O2/c1-3-8(4-2)19-10-7-5-6-9(11(10)16)17-13(18)12(14)15/h5,7-12H,3-4,6,16H2,1-2H3,(H,17,18)/t9-,10+,11+/m0/s1.
What are the key properties of N-[(1S,5R,6R)-6-amino-5-pentan-3-yloxycyclohex-3-en-1-yl]-2,2-difluoroacetamide?
N-[(1S,5R,6R)-6-amino-5-pentan-3-yloxycyclohex-3-en-1-yl]-2,2-difluoroacetamide has a molecular weight of 276.33 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R,6R)-6-amino-5-pentan-3-yloxycyclohex-3-en-1-yl]-2,2-difluoroacetamide is sourced from PubChem (CID 90374673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).