1,1,2,4,4,4-hexafluorobutyl 2-[(dihydroxyamino)methyl]butanoate

C9H13F6NO4 — CID 141317699

IUPAC1,1,2,4,4,4-hexafluorobutyl 2-[(dihydroxyamino)methyl]butanoate
SMILESCCC(CN(O)O)C(=O)OC(F)(F)C(F)CC(F)(F)F
InChIInChI=1S/C9H13F6NO4/c1-2-5(4-16(18)19)7(17)20-9(14,15)6(10)3-8(11,12)13/h5-6,18-19H,2-4H2,1H3
InChIKeyLEMFDMVINIVCKS-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.52
Rot. Bonds7

About 1,1,2,4,4,4-hexafluorobutyl 2-[(dihydroxyamino)methyl]butanoate

1,1,2,4,4,4-hexafluorobutyl 2-[(dihydroxyamino)methyl]butanoate (PubChem CID 141317699) has the molecular formula C9H13F6NO4 and a molecular weight of 313.19 g/mol. Its IUPAC name is 1,1,2,4,4,4-hexafluorobutyl 2-[(dihydroxyamino)methyl]butanoate.

Molecular Properties

Compound Name1,1,2,4,4,4-hexafluorobutyl 2-[(dihydroxyamino)methyl]butanoate
PubChem CID141317699
Molecular FormulaC9H13F6NO4
Molecular Weight313.19 g/mol
Exact Mass313.07
IUPAC Name1,1,2,4,4,4-hexafluorobutyl 2-[(dihydroxyamino)methyl]butanoate
SMILESCCC(CN(O)O)C(=O)OC(F)(F)C(F)CC(F)(F)F
InChIInChI=1S/C9H13F6NO4/c1-2-5(4-16(18)19)7(17)20-9(14,15)6(10)3-8(11,12)13/h5-6,18-19H,2-4H2,1H3
InChIKeyLEMFDMVINIVCKS-UHFFFAOYSA-N
XLogP2.52
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,1,2,4,4,4-hexafluoro-1-propoxybutane
CID 175770445
2-ethyl-N-(2,2,2-trifluoroethoxy)butanamide
CID 81340409
2-ethyl-6,6,6-trifluoro-4-methylhexanamide
CID 20705384
2,3-dimethylbutan-2-yl 2-ethyl-4,4-dimethylpentanoate
CID 123149081
bis(1,1,1-trifluoropentan-3-yl) carbonate
CID 87132428
(3,3,4,6,6,6-hexafluoro-2-methylhexan-2-yl)phosphonic acid
CID 150136088
1-(2,2-difluoropropoxy)-1,1,2,4,4,4-hexafluorobutane
CID 89114469
tert-butyl (2S)-2-(aminomethyl)butanoate
CID 129371399
tert-butyl 2-(hydroxymethyl)butanoate
CID 87790819
ethyl 4,4,4-trifluoro-2-hydroxybutanoate
CID 19805842
5,5,5-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpentanoic acid
CID 163661771
tert-butyl 2-ethylhex-4-enoate
CID 141287366

Frequently Asked Questions

What is the IUPAC name of 1,1,2,4,4,4-hexafluorobutyl 2-[(dihydroxyamino)methyl]butanoate?
The IUPAC name of 1,1,2,4,4,4-hexafluorobutyl 2-[(dihydroxyamino)methyl]butanoate (CID 141317699) is 1,1,2,4,4,4-hexafluorobutyl 2-[(dihydroxyamino)methyl]butanoate.
What is the SMILES notation for 1,1,2,4,4,4-hexafluorobutyl 2-[(dihydroxyamino)methyl]butanoate?
The canonical SMILES for 1,1,2,4,4,4-hexafluorobutyl 2-[(dihydroxyamino)methyl]butanoate is CCC(CN(O)O)C(=O)OC(F)(F)C(F)CC(F)(F)F.
What is the InChIKey of 1,1,2,4,4,4-hexafluorobutyl 2-[(dihydroxyamino)methyl]butanoate?
The InChIKey is LEMFDMVINIVCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F6NO4/c1-2-5(4-16(18)19)7(17)20-9(14,15)6(10)3-8(11,12)13/h5-6,18-19H,2-4H2,1H3.
What are the key properties of 1,1,2,4,4,4-hexafluorobutyl 2-[(dihydroxyamino)methyl]butanoate?
1,1,2,4,4,4-hexafluorobutyl 2-[(dihydroxyamino)methyl]butanoate has a molecular weight of 313.19 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,4,4,4-hexafluorobutyl 2-[(dihydroxyamino)methyl]butanoate is sourced from PubChem (CID 141317699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).