(2S)-2-(4,4-difluorocyclohexyl)-2-(methylamino)acetic acid

C9H15F2NO2 — CID 59115730

IUPAC(2S)-2-(4,4-difluorocyclohexyl)-2-(methylamino)acetic acid
SMILESCN[C@H](C(=O)O)C1CCC(F)(F)CC1
InChIInChI=1S/C9H15F2NO2/c1-12-7(8(13)14)6-2-4-9(10,11)5-3-6/h6-7,12H,2-5H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyVSHHIVPRGLEIBI-ZETCQYMHSA-N
MW207.22 g/mol
LogP1.48
Rot. Bonds3

About (2S)-2-(4,4-difluorocyclohexyl)-2-(methylamino)acetic acid

(2S)-2-(4,4-difluorocyclohexyl)-2-(methylamino)acetic acid (PubChem CID 59115730) has the molecular formula C9H15F2NO2 and a molecular weight of 207.22 g/mol. Its IUPAC name is (2S)-2-(4,4-difluorocyclohexyl)-2-(methylamino)acetic acid.

Molecular Properties

Compound Name(2S)-2-(4,4-difluorocyclohexyl)-2-(methylamino)acetic acid
PubChem CID59115730
Molecular FormulaC9H15F2NO2
Molecular Weight207.22 g/mol
Exact Mass207.11
IUPAC Name(2S)-2-(4,4-difluorocyclohexyl)-2-(methylamino)acetic acid
SMILESCN[C@H](C(=O)O)C1CCC(F)(F)CC1
InChIInChI=1S/C9H15F2NO2/c1-12-7(8(13)14)6-2-4-9(10,11)5-3-6/h6-7,12H,2-5H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyVSHHIVPRGLEIBI-ZETCQYMHSA-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 (2S)-2-(4,4-difluorocyclohexyl)-2-(methylamino)acetic acid?
The IUPAC name of (2S)-2-(4,4-difluorocyclohexyl)-2-(methylamino)acetic acid (CID 59115730) is (2S)-2-(4,4-difluorocyclohexyl)-2-(methylamino)acetic acid.
What is the SMILES notation for (2S)-2-(4,4-difluorocyclohexyl)-2-(methylamino)acetic acid?
The canonical SMILES for (2S)-2-(4,4-difluorocyclohexyl)-2-(methylamino)acetic acid is CN[C@H](C(=O)O)C1CCC(F)(F)CC1.
What is the InChIKey of (2S)-2-(4,4-difluorocyclohexyl)-2-(methylamino)acetic acid?
The InChIKey is VSHHIVPRGLEIBI-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15F2NO2/c1-12-7(8(13)14)6-2-4-9(10,11)5-3-6/h6-7,12H,2-5H2,1H3,(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-(4,4-difluorocyclohexyl)-2-(methylamino)acetic acid?
(2S)-2-(4,4-difluorocyclohexyl)-2-(methylamino)acetic 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 (2S)-2-(4,4-difluorocyclohexyl)-2-(methylamino)acetic acid is sourced from PubChem (CID 59115730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).