1,1,1-trifluoropropan-2-yl 3-iminobutanoate

C7H10F3NO2 — CID 90880104

IUPAC1,1,1-trifluoropropan-2-yl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C7H10F3NO2/c1-4(11)3-6(12)13-5(2)7(8,9)10/h5,11H,3H2,1-2H3/b11-4+
InChIKeyBYSQVDPBIDTZGR-NYYWCZLTSA-N
MW197.16 g/mol
LogP1.91
Rot. Bonds3

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

1,1,1-trifluoropropan-2-yl 3-iminobutanoate (PubChem CID 90880104) has the molecular formula C7H10F3NO2 and a molecular weight of 197.16 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 3-iminobutanoate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 3-iminobutanoate
PubChem CID90880104
Molecular FormulaC7H10F3NO2
Molecular Weight197.16 g/mol
Exact Mass197.07
IUPAC Name1,1,1-trifluoropropan-2-yl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C7H10F3NO2/c1-4(11)3-6(12)13-5(2)7(8,9)10/h5,11H,3H2,1-2H3/b11-4+
InChIKeyBYSQVDPBIDTZGR-NYYWCZLTSA-N
XLogP1.91
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 51.91
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

Ethyl 3-iminobutanoate
CID 319843
Propan-2-yl 3-iminobutanoate
CID 21426780
Ethyl 4,4,4-trifluoro-3-iminobutanoate
CID 7147030
ethyl (3Z)-4,4,4-trifluoro-3-hydrazinylidenebutanoate
CID 22896130
2,2,2-Trifluoroethyl 3-iminobutanoate
CID 53697855
Ethyl 4-chloro-4,4-difluoro-3-iminobutanoate
CID 53771333
Propan-2-yl 4,4,4-trifluoro-3-methyliminobutanoate
CID 53773276
Ethyl 4-fluoro-3-iminobutanoate
CID 53849220
2-(2,2,2-Trifluoroethoxy)ethyl 3-iminobutanoate
CID 53925691
Methyl 4,4,4-trifluoro-3-iminobutanoate
CID 53958929
Ethyl 2,4-difluoro-3-iminobutanoate
CID 54073469
1,1,1,3,3,3-Hexafluoropropan-2-yl 3-iminobutanoate
CID 54074966

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 3-iminobutanoate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 3-iminobutanoate (CID 90880104) is 1,1,1-trifluoropropan-2-yl 3-iminobutanoate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 3-iminobutanoate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 3-iminobutanoate is [H]/N=C(\C)CC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 3-iminobutanoate?
The InChIKey is BYSQVDPBIDTZGR-NYYWCZLTSA-N. The full InChI is InChI=1S/C7H10F3NO2/c1-4(11)3-6(12)13-5(2)7(8,9)10/h5,11H,3H2,1-2H3/b11-4+.
What are the key properties of 1,1,1-trifluoropropan-2-yl 3-iminobutanoate?
1,1,1-trifluoropropan-2-yl 3-iminobutanoate has a molecular weight of 197.16 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 3-iminobutanoate is sourced from PubChem (CID 90880104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).