methyl (2S)-2-(difluoroamino)-2,3,3,4-tetrafluoro-4-methylpentanoate

C7H9F6NO2 — CID 87667614

IUPACmethyl (2S)-2-(difluoroamino)-2,3,3,4-tetrafluoro-4-methylpentanoate
SMILESCOC(=O)[C@@](F)(N(F)F)C(F)(F)C(C)(C)F
InChIInChI=1S/C7H9F6NO2/c1-5(2,8)7(10,11)6(9,14(12)13)4(15)16-3/h1-3H3/t6-/m1/s1
InChIKeyPKMQGXGAGWPUBR-ZCFIWIBFSA-N
MW253.14 g/mol
LogP2.28
Rot. Bonds4

About methyl (2S)-2-(difluoroamino)-2,3,3,4-tetrafluoro-4-methylpentanoate

methyl (2S)-2-(difluoroamino)-2,3,3,4-tetrafluoro-4-methylpentanoate (PubChem CID 87667614) has the molecular formula C7H9F6NO2 and a molecular weight of 253.14 g/mol. Its IUPAC name is methyl (2S)-2-(difluoroamino)-2,3,3,4-tetrafluoro-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(difluoroamino)-2,3,3,4-tetrafluoro-4-methylpentanoate
PubChem CID87667614
Molecular FormulaC7H9F6NO2
Molecular Weight253.14 g/mol
Exact Mass253.05
IUPAC Namemethyl (2S)-2-(difluoroamino)-2,3,3,4-tetrafluoro-4-methylpentanoate
SMILESCOC(=O)[C@@](F)(N(F)F)C(F)(F)C(C)(C)F
InChIInChI=1S/C7H9F6NO2/c1-5(2,8)7(10,11)6(9,14(12)13)4(15)16-3/h1-3H3/t6-/m1/s1
InChIKeyPKMQGXGAGWPUBR-ZCFIWIBFSA-N
XLogP2.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(difluoroamino)-2,3,3,4-tetrafluoro-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-(difluoroamino)-2,3,3,4-tetrafluoro-4-methylpentanoate (CID 87667614) is methyl (2S)-2-(difluoroamino)-2,3,3,4-tetrafluoro-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-(difluoroamino)-2,3,3,4-tetrafluoro-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-(difluoroamino)-2,3,3,4-tetrafluoro-4-methylpentanoate is COC(=O)[C@@](F)(N(F)F)C(F)(F)C(C)(C)F.
What is the InChIKey of methyl (2S)-2-(difluoroamino)-2,3,3,4-tetrafluoro-4-methylpentanoate?
The InChIKey is PKMQGXGAGWPUBR-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H9F6NO2/c1-5(2,8)7(10,11)6(9,14(12)13)4(15)16-3/h1-3H3/t6-/m1/s1.
What are the key properties of methyl (2S)-2-(difluoroamino)-2,3,3,4-tetrafluoro-4-methylpentanoate?
methyl (2S)-2-(difluoroamino)-2,3,3,4-tetrafluoro-4-methylpentanoate has a molecular weight of 253.14 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(difluoroamino)-2,3,3,4-tetrafluoro-4-methylpentanoate is sourced from PubChem (CID 87667614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).