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

C9H12F5NO2 — CID 172554515

IUPAC[(1R,2S)-2-amino-3,3-difluorocycloheptyl] 2,2,2-trifluoroacetate
SMILESN[C@H]1[C@H](OC(=O)C(F)(F)F)CCCCC1(F)F
InChIInChI=1S/C9H12F5NO2/c10-8(11)4-2-1-3-5(6(8)15)17-7(16)9(12,13)14/h5-6H,1-4,15H2/t5-,6+/m1/s1
InChIKeyXDZMWMIZZGBBSB-RITPCOANSA-N
MW261.19 g/mol
LogP2.00
Rot. Bonds1

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

[(1R,2S)-2-amino-3,3-difluorocycloheptyl] 2,2,2-trifluoroacetate (PubChem CID 172554515) has the molecular formula C9H12F5NO2 and a molecular weight of 261.19 g/mol. Its IUPAC name is [(1R,2S)-2-amino-3,3-difluorocycloheptyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R,2S)-2-amino-3,3-difluorocycloheptyl] 2,2,2-trifluoroacetate
PubChem CID172554515
Molecular FormulaC9H12F5NO2
Molecular Weight261.19 g/mol
Exact Mass261.08
IUPAC Name[(1R,2S)-2-amino-3,3-difluorocycloheptyl] 2,2,2-trifluoroacetate
SMILESN[C@H]1[C@H](OC(=O)C(F)(F)F)CCCCC1(F)F
InChIInChI=1S/C9H12F5NO2/c10-8(11)4-2-1-3-5(6(8)15)17-7(16)9(12,13)14/h5-6H,1-4,15H2/t5-,6+/m1/s1
InChIKeyXDZMWMIZZGBBSB-RITPCOANSA-N
XLogP2.00
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.19
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-amino-3,3-difluorocycloheptyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1R,2S)-2-amino-3,3-difluorocycloheptyl] 2,2,2-trifluoroacetate (CID 172554515) is [(1R,2S)-2-amino-3,3-difluorocycloheptyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R,2S)-2-amino-3,3-difluorocycloheptyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R,2S)-2-amino-3,3-difluorocycloheptyl] 2,2,2-trifluoroacetate is N[C@H]1[C@H](OC(=O)C(F)(F)F)CCCCC1(F)F.
What is the InChIKey of [(1R,2S)-2-amino-3,3-difluorocycloheptyl] 2,2,2-trifluoroacetate?
The InChIKey is XDZMWMIZZGBBSB-RITPCOANSA-N. The full InChI is InChI=1S/C9H12F5NO2/c10-8(11)4-2-1-3-5(6(8)15)17-7(16)9(12,13)14/h5-6H,1-4,15H2/t5-,6+/m1/s1.
What are the key properties of [(1R,2S)-2-amino-3,3-difluorocycloheptyl] 2,2,2-trifluoroacetate?
[(1R,2S)-2-amino-3,3-difluorocycloheptyl] 2,2,2-trifluoroacetate has a molecular weight of 261.19 g/mol, XLogP of 2.00, 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-difluorocycloheptyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 172554515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).