(Z)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid

C6H8F3NO2 — CID 87831468

IUPAC(Z)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid
SMILESCC/C(C(=O)O)=C(/N)C(F)(F)F
InChIInChI=1S/C6H8F3NO2/c1-2-3(5(11)12)4(10)6(7,8)9/h2,10H2,1H3,(H,11,12)/b4-3-
InChIKeyWJIWUULBKFDARG-ARJAWSKDSA-N
MW183.13 g/mol
LogP1.26
Rot. Bonds2

About (Z)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid

(Z)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid (PubChem CID 87831468) has the molecular formula C6H8F3NO2 and a molecular weight of 183.13 g/mol. Its IUPAC name is (Z)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid
PubChem CID87831468
Molecular FormulaC6H8F3NO2
Molecular Weight183.13 g/mol
Exact Mass183.05
IUPAC Name(Z)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid
SMILESCC/C(C(=O)O)=C(/N)C(F)(F)F
InChIInChI=1S/C6H8F3NO2/c1-2-3(5(11)12)4(10)6(7,8)9/h2,10H2,1H3,(H,11,12)/b4-3-
InChIKeyWJIWUULBKFDARG-ARJAWSKDSA-N
XLogP1.26
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.13
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-aminocrotonic acid
CID 86738625
3-Amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid
CID 53406004
2-Ethyl-4,4,4-trifluoro-3-(methylamino)but-2-enoic acid
CID 53430216
(Z)-3-amino-4,4,4-trifluoro-2-methylbut-2-enoic acid
CID 88162470
(Z)-2-ethyl-4,4,4-trifluoro-3-(methylamino)but-2-enoic acid
CID 89438603
3-Amino-2-(1,1,1-trifluoropropan-2-yl)but-2-enoic acid
CID 149711509
3-Amino-2-(2,2,2-trifluoroethyl)but-2-enoic acid
CID 157895264
3-Amino-4,4,4-trifluoro-2-methylbut-2-enoic acid
CID 173259330
2-(1-Amino-2,2,2-trifluoroethylidene)pentanoic acid
CID 173359187
3-(Dimethylamino)-2-ethyl-4,4-difluorobut-2-enoic acid
CID 173515582
(E)-3-amino-5-fluoro-2,4,4-tris(fluoromethyl)pent-2-enoic acid
CID 174418895
3-Amino-2-ethyl-4,4,4-trifluorobut-2-enoate
CID 53406003

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid?
The IUPAC name of (Z)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid (CID 87831468) is (Z)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid.
What is the SMILES notation for (Z)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid?
The canonical SMILES for (Z)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid is CC/C(C(=O)O)=C(/N)C(F)(F)F.
What is the InChIKey of (Z)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid?
The InChIKey is WJIWUULBKFDARG-ARJAWSKDSA-N. The full InChI is InChI=1S/C6H8F3NO2/c1-2-3(5(11)12)4(10)6(7,8)9/h2,10H2,1H3,(H,11,12)/b4-3-.
What are the key properties of (Z)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid?
(Z)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid has a molecular weight of 183.13 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid is sourced from PubChem (CID 87831468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).