[(Z)-but-2-enyl] 2-[(2,2-difluoroacetyl)amino]acetate

C8H11F2NO3 — CID 139529726

IUPAC[(Z)-but-2-enyl] 2-[(2,2-difluoroacetyl)amino]acetate
SMILESC/C=C\COC(=O)CNC(=O)C(F)F
InChIInChI=1S/C8H11F2NO3/c1-2-3-4-14-6(12)5-11-8(13)7(9)10/h2-3,7H,4-5H2,1H3,(H,11,13)/b3-2-
InChIKeyLQRMJYOJIGLGRZ-IHWYPQMZSA-N
MW207.18 g/mol
LogP0.49
Rot. Bonds5

About [(Z)-but-2-enyl] 2-[(2,2-difluoroacetyl)amino]acetate

[(Z)-but-2-enyl] 2-[(2,2-difluoroacetyl)amino]acetate (PubChem CID 139529726) has the molecular formula C8H11F2NO3 and a molecular weight of 207.18 g/mol. Its IUPAC name is [(Z)-but-2-enyl] 2-[(2,2-difluoroacetyl)amino]acetate.

Molecular Properties

Compound Name[(Z)-but-2-enyl] 2-[(2,2-difluoroacetyl)amino]acetate
PubChem CID139529726
Molecular FormulaC8H11F2NO3
Molecular Weight207.18 g/mol
Exact Mass207.07
IUPAC Name[(Z)-but-2-enyl] 2-[(2,2-difluoroacetyl)amino]acetate
SMILESC/C=C\COC(=O)CNC(=O)C(F)F
InChIInChI=1S/C8H11F2NO3/c1-2-3-4-14-6(12)5-11-8(13)7(9)10/h2-3,7H,4-5H2,1H3,(H,11,13)/b3-2-
InChIKeyLQRMJYOJIGLGRZ-IHWYPQMZSA-N
XLogP0.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-But-2-en-1-yl 2-(2,2,2-trifluoroacetamido)acetate
CID 10944121
(Z)-But-2-en-1-yl 2-(2,2,2-trifluoroacetamido)acetate
CID 86715158
[(E)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11128377
N-[2-(Allyloxy)ethyl]-2,2,2-trifluoroacetamide
CID 10910465
N-(Trifluoroacetyl)glycine allyl ester
CID 21630312
But-2-enyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 54456764
Prop-2-enyl 2-[(2-aminoacetyl)amino]acetate;2,2,2-trifluoroacetic acid
CID 87433976
ethyl (E)-4-[(2,2,2-trifluoroacetyl)amino]but-2-enoate
CID 118521554
methyl (2S)-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 138558160
Methyl 3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 138558161
[(Z)-but-2-enyl] 2-[(2-fluoroacetyl)amino]acetate
CID 139529717
[(E)-4,4,4-trifluorobut-2-enyl] 2-(diethylamino)-2-oxoacetate
CID 139567609

Frequently Asked Questions

What is the IUPAC name of [(Z)-but-2-enyl] 2-[(2,2-difluoroacetyl)amino]acetate?
The IUPAC name of [(Z)-but-2-enyl] 2-[(2,2-difluoroacetyl)amino]acetate (CID 139529726) is [(Z)-but-2-enyl] 2-[(2,2-difluoroacetyl)amino]acetate.
What is the SMILES notation for [(Z)-but-2-enyl] 2-[(2,2-difluoroacetyl)amino]acetate?
The canonical SMILES for [(Z)-but-2-enyl] 2-[(2,2-difluoroacetyl)amino]acetate is C/C=C\COC(=O)CNC(=O)C(F)F.
What is the InChIKey of [(Z)-but-2-enyl] 2-[(2,2-difluoroacetyl)amino]acetate?
The InChIKey is LQRMJYOJIGLGRZ-IHWYPQMZSA-N. The full InChI is InChI=1S/C8H11F2NO3/c1-2-3-4-14-6(12)5-11-8(13)7(9)10/h2-3,7H,4-5H2,1H3,(H,11,13)/b3-2-.
What are the key properties of [(Z)-but-2-enyl] 2-[(2,2-difluoroacetyl)amino]acetate?
[(Z)-but-2-enyl] 2-[(2,2-difluoroacetyl)amino]acetate has a molecular weight of 207.18 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-but-2-enyl] 2-[(2,2-difluoroacetyl)amino]acetate is sourced from PubChem (CID 139529726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).