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

C9H16ClF2NO2 — CID 69435690

IUPAC(2S)-2-(4,4-difluorocyclohexyl)-2-(methylamino)acetic acid;hydrochloride
SMILESCN[C@H](C(=O)O)C1CCC(F)(F)CC1.Cl
InChIInChI=1S/C9H15F2NO2.ClH/c1-12-7(8(13)14)6-2-4-9(10,11)5-3-6;/h6-7,12H,2-5H2,1H3,(H,13,14);1H/t7-;/m0./s1
InChIKeyMTOMGKLLLLVMGW-FJXQXJEOSA-N
MW243.68 g/mol
LogP1.91
Rot. Bonds3

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

(2S)-2-(4,4-difluorocyclohexyl)-2-(methylamino)acetic acid;hydrochloride (PubChem CID 69435690) has the molecular formula C9H16ClF2NO2 and a molecular weight of 243.68 g/mol. Its IUPAC name is (2S)-2-(4,4-difluorocyclohexyl)-2-(methylamino)acetic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(4,4-difluorocyclohexyl)-2-(methylamino)acetic acid;hydrochloride
PubChem CID69435690
Molecular FormulaC9H16ClF2NO2
Molecular Weight243.68 g/mol
Exact Mass243.08
IUPAC Name(2S)-2-(4,4-difluorocyclohexyl)-2-(methylamino)acetic acid;hydrochloride
SMILESCN[C@H](C(=O)O)C1CCC(F)(F)CC1.Cl
InChIInChI=1S/C9H15F2NO2.ClH/c1-12-7(8(13)14)6-2-4-9(10,11)5-3-6;/h6-7,12H,2-5H2,1H3,(H,13,14);1H/t7-;/m0./s1
InChIKeyMTOMGKLLLLVMGW-FJXQXJEOSA-N
XLogP1.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.68
LogP ≤ 51.91
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;hydrochloride?
The IUPAC name of (2S)-2-(4,4-difluorocyclohexyl)-2-(methylamino)acetic acid;hydrochloride (CID 69435690) is (2S)-2-(4,4-difluorocyclohexyl)-2-(methylamino)acetic acid;hydrochloride.
What is the SMILES notation for (2S)-2-(4,4-difluorocyclohexyl)-2-(methylamino)acetic acid;hydrochloride?
The canonical SMILES for (2S)-2-(4,4-difluorocyclohexyl)-2-(methylamino)acetic acid;hydrochloride is CN[C@H](C(=O)O)C1CCC(F)(F)CC1.Cl.
What is the InChIKey of (2S)-2-(4,4-difluorocyclohexyl)-2-(methylamino)acetic acid;hydrochloride?
The InChIKey is MTOMGKLLLLVMGW-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H15F2NO2.ClH/c1-12-7(8(13)14)6-2-4-9(10,11)5-3-6;/h6-7,12H,2-5H2,1H3,(H,13,14);1H/t7-;/m0./s1.
What are the key properties of (2S)-2-(4,4-difluorocyclohexyl)-2-(methylamino)acetic acid;hydrochloride?
(2S)-2-(4,4-difluorocyclohexyl)-2-(methylamino)acetic acid;hydrochloride has a molecular weight of 243.68 g/mol, XLogP of 1.91, 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;hydrochloride is sourced from PubChem (CID 69435690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).