cis-(1S,2R)-2-(ethylamino)-5,5-difluorocyclohexane-1-carboxylic acid

C9H15F2NO2 — CID 67155186

IUPACcis-(1S,2R)-2-(ethylamino)-5,5-difluorocyclohexane-1-carboxylic acid
SMILESCCN[C@@H]1CCC(F)(F)C[C@@H]1C(=O)O
InChIInChI=1S/C9H15F2NO2/c1-2-12-7-3-4-9(10,11)5-6(7)8(13)14/h6-7,12H,2-5H2,1H3,(H,13,14)/t6-,7+/m0/s1
InChIKeyVGSSQFSLMKHMGM-NKWVEPMBSA-N
MW207.22 g/mol
LogP1.48
Rot. Bonds3

About cis-(1S,2R)-2-(ethylamino)-5,5-difluorocyclohexane-1-carboxylic acid

cis-(1S,2R)-2-(ethylamino)-5,5-difluorocyclohexane-1-carboxylic acid (PubChem CID 67155186) has the molecular formula C9H15F2NO2 and a molecular weight of 207.22 g/mol. Its IUPAC name is cis-(1S,2R)-2-(ethylamino)-5,5-difluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-(ethylamino)-5,5-difluorocyclohexane-1-carboxylic acid
PubChem CID67155186
Molecular FormulaC9H15F2NO2
Molecular Weight207.22 g/mol
Exact Mass207.11
IUPAC Namecis-(1S,2R)-2-(ethylamino)-5,5-difluorocyclohexane-1-carboxylic acid
SMILESCCN[C@@H]1CCC(F)(F)C[C@@H]1C(=O)O
InChIInChI=1S/C9H15F2NO2/c1-2-12-7-3-4-9(10,11)5-6(7)8(13)14/h6-7,12H,2-5H2,1H3,(H,13,14)/t6-,7+/m0/s1
InChIKeyVGSSQFSLMKHMGM-NKWVEPMBSA-N
XLogP1.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(ethylamino)-5,5-difluorocyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-(ethylamino)-5,5-difluorocyclohexane-1-carboxylic acid (CID 67155186) is cis-(1S,2R)-2-(ethylamino)-5,5-difluorocyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-(ethylamino)-5,5-difluorocyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-(ethylamino)-5,5-difluorocyclohexane-1-carboxylic acid is CCN[C@@H]1CCC(F)(F)C[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2R)-2-(ethylamino)-5,5-difluorocyclohexane-1-carboxylic acid?
The InChIKey is VGSSQFSLMKHMGM-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H15F2NO2/c1-2-12-7-3-4-9(10,11)5-6(7)8(13)14/h6-7,12H,2-5H2,1H3,(H,13,14)/t6-,7+/m0/s1.
What are the key properties of cis-(1S,2R)-2-(ethylamino)-5,5-difluorocyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-(ethylamino)-5,5-difluorocyclohexane-1-carboxylic acid has a molecular weight of 207.22 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(ethylamino)-5,5-difluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 67155186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).