(4,4-difluorocyclohexyl) (2S)-2-aminopropanoate

C9H15F2NO2 — CID 156835544

IUPAC(4,4-difluorocyclohexyl) (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OC1CCC(F)(F)CC1
InChIInChI=1S/C9H15F2NO2/c1-6(12)8(13)14-7-2-4-9(10,11)5-3-7/h6-7H,2-5,12H2,1H3/t6-/m0/s1
InChIKeyZHSHATFDUYZOFE-LURJTMIESA-N
MW207.22 g/mol
LogP1.45
Rot. Bonds2

About (4,4-difluorocyclohexyl) (2S)-2-aminopropanoate

(4,4-difluorocyclohexyl) (2S)-2-aminopropanoate (PubChem CID 156835544) has the molecular formula C9H15F2NO2 and a molecular weight of 207.22 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl) (2S)-2-aminopropanoate.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl) (2S)-2-aminopropanoate
PubChem CID156835544
Molecular FormulaC9H15F2NO2
Molecular Weight207.22 g/mol
Exact Mass207.11
IUPAC Name(4,4-difluorocyclohexyl) (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OC1CCC(F)(F)CC1
InChIInChI=1S/C9H15F2NO2/c1-6(12)8(13)14-7-2-4-9(10,11)5-3-7/h6-7H,2-5,12H2,1H3/t6-/m0/s1
InChIKeyZHSHATFDUYZOFE-LURJTMIESA-N
XLogP1.45
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl) (2S)-2-aminopropanoate?
The IUPAC name of (4,4-difluorocyclohexyl) (2S)-2-aminopropanoate (CID 156835544) is (4,4-difluorocyclohexyl) (2S)-2-aminopropanoate.
What is the SMILES notation for (4,4-difluorocyclohexyl) (2S)-2-aminopropanoate?
The canonical SMILES for (4,4-difluorocyclohexyl) (2S)-2-aminopropanoate is C[C@H](N)C(=O)OC1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluorocyclohexyl) (2S)-2-aminopropanoate?
The InChIKey is ZHSHATFDUYZOFE-LURJTMIESA-N. The full InChI is InChI=1S/C9H15F2NO2/c1-6(12)8(13)14-7-2-4-9(10,11)5-3-7/h6-7H,2-5,12H2,1H3/t6-/m0/s1.
What are the key properties of (4,4-difluorocyclohexyl) (2S)-2-aminopropanoate?
(4,4-difluorocyclohexyl) (2S)-2-aminopropanoate has a molecular weight of 207.22 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl) (2S)-2-aminopropanoate is sourced from PubChem (CID 156835544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).