[(1S,2S)-2-amino-3,3-difluorocyclohexyl] acetate

C8H13F2NO2 — CID 172554517

IUPAC[(1S,2S)-2-amino-3,3-difluorocyclohexyl] acetate
SMILESCC(=O)O[C@H]1CCCC(F)(F)[C@H]1N
InChIInChI=1S/C8H13F2NO2/c1-5(12)13-6-3-2-4-8(9,10)7(6)11/h6-7H,2-4,11H2,1H3/t6-,7-/m0/s1
InChIKeyMREXPPVJQUGKNX-BQBZGAKWSA-N
MW193.19 g/mol
LogP1.06
Rot. Bonds1

About [(1S,2S)-2-amino-3,3-difluorocyclohexyl] acetate

[(1S,2S)-2-amino-3,3-difluorocyclohexyl] acetate (PubChem CID 172554517) has the molecular formula C8H13F2NO2 and a molecular weight of 193.19 g/mol. Its IUPAC name is [(1S,2S)-2-amino-3,3-difluorocyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,2S)-2-amino-3,3-difluorocyclohexyl] acetate
PubChem CID172554517
Molecular FormulaC8H13F2NO2
Molecular Weight193.19 g/mol
Exact Mass193.09
IUPAC Name[(1S,2S)-2-amino-3,3-difluorocyclohexyl] acetate
SMILESCC(=O)O[C@H]1CCCC(F)(F)[C@H]1N
InChIInChI=1S/C8H13F2NO2/c1-5(12)13-6-3-2-4-8(9,10)7(6)11/h6-7H,2-4,11H2,1H3/t6-,7-/m0/s1
InChIKeyMREXPPVJQUGKNX-BQBZGAKWSA-N
XLogP1.06
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.19
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-amino-3,3-difluorocyclohexyl] acetate?
The IUPAC name of [(1S,2S)-2-amino-3,3-difluorocyclohexyl] acetate (CID 172554517) is [(1S,2S)-2-amino-3,3-difluorocyclohexyl] acetate.
What is the SMILES notation for [(1S,2S)-2-amino-3,3-difluorocyclohexyl] acetate?
The canonical SMILES for [(1S,2S)-2-amino-3,3-difluorocyclohexyl] acetate is CC(=O)O[C@H]1CCCC(F)(F)[C@H]1N.
What is the InChIKey of [(1S,2S)-2-amino-3,3-difluorocyclohexyl] acetate?
The InChIKey is MREXPPVJQUGKNX-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H13F2NO2/c1-5(12)13-6-3-2-4-8(9,10)7(6)11/h6-7H,2-4,11H2,1H3/t6-,7-/m0/s1.
What are the key properties of [(1S,2S)-2-amino-3,3-difluorocyclohexyl] acetate?
[(1S,2S)-2-amino-3,3-difluorocyclohexyl] acetate has a molecular weight of 193.19 g/mol, XLogP of 1.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-amino-3,3-difluorocyclohexyl] acetate is sourced from PubChem (CID 172554517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).