methyl (2S)-2-(6,6,6-trifluorohexan-2-ylamino)propanoate

C10H18F3NO2 — CID 104889881

IUPACmethyl (2S)-2-(6,6,6-trifluorohexan-2-ylamino)propanoate
SMILESCOC(=O)[C@H](C)NC(C)CCCC(F)(F)F
InChIInChI=1S/C10H18F3NO2/c1-7(5-4-6-10(11,12)13)14-8(2)9(15)16-3/h7-8,14H,4-6H2,1-3H3/t7?,8-/m0/s1
InChIKeyOHTLGPUUCMFYIP-MQWKRIRWSA-N
MW241.25 g/mol
LogP2.26
Rot. Bonds6

About methyl (2S)-2-(6,6,6-trifluorohexan-2-ylamino)propanoate

methyl (2S)-2-(6,6,6-trifluorohexan-2-ylamino)propanoate (PubChem CID 104889881) has the molecular formula C10H18F3NO2 and a molecular weight of 241.25 g/mol. Its IUPAC name is methyl (2S)-2-(6,6,6-trifluorohexan-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(6,6,6-trifluorohexan-2-ylamino)propanoate
PubChem CID104889881
Molecular FormulaC10H18F3NO2
Molecular Weight241.25 g/mol
Exact Mass241.13
IUPAC Namemethyl (2S)-2-(6,6,6-trifluorohexan-2-ylamino)propanoate
SMILESCOC(=O)[C@H](C)NC(C)CCCC(F)(F)F
InChIInChI=1S/C10H18F3NO2/c1-7(5-4-6-10(11,12)13)14-8(2)9(15)16-3/h7-8,14H,4-6H2,1-3H3/t7?,8-/m0/s1
InChIKeyOHTLGPUUCMFYIP-MQWKRIRWSA-N
XLogP2.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(6,6,6-trifluorohexan-2-ylamino)propanoate?
The IUPAC name of methyl (2S)-2-(6,6,6-trifluorohexan-2-ylamino)propanoate (CID 104889881) is methyl (2S)-2-(6,6,6-trifluorohexan-2-ylamino)propanoate.
What is the SMILES notation for methyl (2S)-2-(6,6,6-trifluorohexan-2-ylamino)propanoate?
The canonical SMILES for methyl (2S)-2-(6,6,6-trifluorohexan-2-ylamino)propanoate is COC(=O)[C@H](C)NC(C)CCCC(F)(F)F.
What is the InChIKey of methyl (2S)-2-(6,6,6-trifluorohexan-2-ylamino)propanoate?
The InChIKey is OHTLGPUUCMFYIP-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H18F3NO2/c1-7(5-4-6-10(11,12)13)14-8(2)9(15)16-3/h7-8,14H,4-6H2,1-3H3/t7?,8-/m0/s1.
What are the key properties of methyl (2S)-2-(6,6,6-trifluorohexan-2-ylamino)propanoate?
methyl (2S)-2-(6,6,6-trifluorohexan-2-ylamino)propanoate has a molecular weight of 241.25 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(6,6,6-trifluorohexan-2-ylamino)propanoate is sourced from PubChem (CID 104889881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).