1,1,1,3,3,3-hexafluoropropan-2-yl 3-iminobutanoate

C7H7F6NO2 — CID 54074966

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H7F6NO2/c1-3(14)2-4(15)16-5(6(8,9)10)7(11,12)13/h5,14H,2H2,1H3/b14-3+
InChIKeyMJAVCHXBLKIARX-LZWSPWQCSA-N
MW251.13 g/mol
LogP2.45
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl 3-iminobutanoate

1,1,1,3,3,3-hexafluoropropan-2-yl 3-iminobutanoate (PubChem CID 54074966) has the molecular formula C7H7F6NO2 and a molecular weight of 251.13 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-iminobutanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-iminobutanoate
PubChem CID54074966
Molecular FormulaC7H7F6NO2
Molecular Weight251.13 g/mol
Exact Mass251.04
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H7F6NO2/c1-3(14)2-4(15)16-5(6(8,9)10)7(11,12)13/h5,14H,2H2,1H3/b14-3+
InChIKeyMJAVCHXBLKIARX-LZWSPWQCSA-N
XLogP2.45
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.13
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Propan-2-yl 3-iminobutanoate
CID 21426780
Ethyl 4,4,4-trifluoro-3-iminobutanoate
CID 7147030
2,2,2-Trifluoroethyl 3-iminobutanoate
CID 53697855
Ethyl 4-fluoro-3-iminobutanoate
CID 53849220
Methyl 4,4,4-trifluoro-3-iminobutanoate
CID 53958929
Ethyl 2,4-difluoro-3-iminobutanoate
CID 54073469
Ethyl 2,4,4,5,5,5-hexafluoro-3-iminopentanoate
CID 54088996
Propan-2-yl 3-imino-2-(trifluoromethyl)butanoate
CID 54144597
Ethyl 2-fluoro-3-iminobutanoate
CID 54154285
Ethyl 4,4,5,5,5-pentafluoro-3-iminopentanoate
CID 54382783
Ethyl 2,4,4,4-tetrafluoro-3-iminobutanoate
CID 54491505
Methyl 2,4,4,4-tetrafluoro-3-iminobutanoate
CID 57150975

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-iminobutanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-iminobutanoate (CID 54074966) is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-iminobutanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-iminobutanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-iminobutanoate is [H]/N=C(\C)CC(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-iminobutanoate?
The InChIKey is MJAVCHXBLKIARX-LZWSPWQCSA-N. The full InChI is InChI=1S/C7H7F6NO2/c1-3(14)2-4(15)16-5(6(8,9)10)7(11,12)13/h5,14H,2H2,1H3/b14-3+.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-iminobutanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 3-iminobutanoate has a molecular weight of 251.13 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-iminobutanoate is sourced from PubChem (CID 54074966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).