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

C8H10F5NO2 — CID 172554528

IUPAC[(1R,2S)-2-amino-3,3-difluorocyclohexyl] 2,2,2-trifluoroacetate
SMILESN[C@H]1[C@H](OC(=O)C(F)(F)F)CCCC1(F)F
InChIInChI=1S/C8H10F5NO2/c9-7(10)3-1-2-4(5(7)14)16-6(15)8(11,12)13/h4-5H,1-3,14H2/t4-,5+/m1/s1
InChIKeyNYUYBVJILWNGSD-UHNVWZDZSA-N
MW247.16 g/mol
LogP1.61
Rot. Bonds1

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

[(1R,2S)-2-amino-3,3-difluorocyclohexyl] 2,2,2-trifluoroacetate (PubChem CID 172554528) has the molecular formula C8H10F5NO2 and a molecular weight of 247.16 g/mol. Its IUPAC name is [(1R,2S)-2-amino-3,3-difluorocyclohexyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R,2S)-2-amino-3,3-difluorocyclohexyl] 2,2,2-trifluoroacetate
PubChem CID172554528
Molecular FormulaC8H10F5NO2
Molecular Weight247.16 g/mol
Exact Mass247.06
IUPAC Name[(1R,2S)-2-amino-3,3-difluorocyclohexyl] 2,2,2-trifluoroacetate
SMILESN[C@H]1[C@H](OC(=O)C(F)(F)F)CCCC1(F)F
InChIInChI=1S/C8H10F5NO2/c9-7(10)3-1-2-4(5(7)14)16-6(15)8(11,12)13/h4-5H,1-3,14H2/t4-,5+/m1/s1
InChIKeyNYUYBVJILWNGSD-UHNVWZDZSA-N
XLogP1.61
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.16
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,2S)-2-amino-3,3-difluorocyclohexyl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2S)-2-amino-3,3-difluorocyclohexyl] carbamate
CID 175007115
[(1S,2S)-2-amino-3,3-difluorocyclohexyl] acetate
CID 172554517
trans-(1R,2R)-2-amino-3,3-difluorocyclohexan-1-ol;2,2,2-trifluoroacetic acid
CID 162304841
[2-(2,2,2-trifluoroacetyl)oxycyclopentyl]methyl 2,2,2-trifluoroacetate
CID 557061
[4-(2,2,2-trifluoroacetyl)oxyspiro[4.5]decan-10-yl] 2,2,2-trifluoroacetate
CID 142690231
trans-(1S,2S)-2-amino-3,3-difluorocyclohexan-1-ol
CID 58385996
N-[(1R,2S)-2-amino-3,3-difluorocyclohexyl]-2,2-difluoropropanamide
CID 176856836
[(1R,2S)-2-amino-3,3-difluorocyclohexyl]carbamic acid
CID 68779730
7-heptacyclo[7.6.0.02,6.03,14.04,12.05,10.011,15]pentadecanyl 2,2,2-trifluoroacetate
CID 15350744
(2-hydroxy-2-methylcyclohexyl) 2,2,2-trifluoroacetate
CID 140961573
azane;8-tricyclo[5.2.1.02,6]decanyl 2,2,2-trifluoroacetate
CID 174404217
(4-cyclohexylcyclohexyl) 2,2,2-trifluoroacetate
CID 91692563

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-amino-3,3-difluorocyclohexyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1R,2S)-2-amino-3,3-difluorocyclohexyl] 2,2,2-trifluoroacetate (CID 172554528) is [(1R,2S)-2-amino-3,3-difluorocyclohexyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R,2S)-2-amino-3,3-difluorocyclohexyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R,2S)-2-amino-3,3-difluorocyclohexyl] 2,2,2-trifluoroacetate is N[C@H]1[C@H](OC(=O)C(F)(F)F)CCCC1(F)F.
What is the InChIKey of [(1R,2S)-2-amino-3,3-difluorocyclohexyl] 2,2,2-trifluoroacetate?
The InChIKey is NYUYBVJILWNGSD-UHNVWZDZSA-N. The full InChI is InChI=1S/C8H10F5NO2/c9-7(10)3-1-2-4(5(7)14)16-6(15)8(11,12)13/h4-5H,1-3,14H2/t4-,5+/m1/s1.
What are the key properties of [(1R,2S)-2-amino-3,3-difluorocyclohexyl] 2,2,2-trifluoroacetate?
[(1R,2S)-2-amino-3,3-difluorocyclohexyl] 2,2,2-trifluoroacetate has a molecular weight of 247.16 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-amino-3,3-difluorocyclohexyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 172554528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).