3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoic acid

C9H12F3NO3 — CID 121464220

IUPAC3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoic acid
SMILESC/C(=C\C(=O)NC(C)CC(=O)O)C(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-5(9(10,11)12)3-7(14)13-6(2)4-8(15)16/h3,6H,4H2,1-2H3,(H,13,14)(H,15,16)/b5-3+
InChIKeyCZXNXBNCSAOCCB-HWKANZROSA-N
MW239.19 g/mol
LogP1.47
Rot. Bonds4

About 3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoic acid

3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoic acid (PubChem CID 121464220) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is 3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoic acid
PubChem CID121464220
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoic acid
SMILESC/C(=C\C(=O)NC(C)CC(=O)O)C(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-5(9(10,11)12)3-7(14)13-6(2)4-8(15)16/h3,6H,4H2,1-2H3,(H,13,14)(H,15,16)/b5-3+
InChIKeyCZXNXBNCSAOCCB-HWKANZROSA-N
XLogP1.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.47
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

methyl 3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoate
CID 89976305
methyl 3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoate
CID 89976475
4-methyl-3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]pentanoic acid
CID 121464214
3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoic acid
CID 121464218
2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoic acid
CID 121464246
3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoyloxidanium
CID 148849690
3-(2-Methylbut-2-enoylamino)propanoic acid
CID 91126937
3-(3-Methylbut-2-enoylamino)propanoic acid
CID 43149203
3-(3-Methylbut-2-enoylamino)butanoic acid
CID 43361014
3-[[(E)-2-methylpent-2-enoyl]amino]butanoic acid
CID 43361047
3-[[(E)-but-2-enoyl]amino]butanoic acid
CID 43361052
2-Methyl-3-(3-methylbut-2-enoylamino)propanoic acid
CID 62674756

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoic acid?
The IUPAC name of 3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoic acid (CID 121464220) is 3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoic acid?
The canonical SMILES for 3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoic acid is C/C(=C\C(=O)NC(C)CC(=O)O)C(F)(F)F.
What is the InChIKey of 3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoic acid?
The InChIKey is CZXNXBNCSAOCCB-HWKANZROSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-5(9(10,11)12)3-7(14)13-6(2)4-8(15)16/h3,6H,4H2,1-2H3,(H,13,14)(H,15,16)/b5-3+.
What are the key properties of 3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoic acid?
3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoic acid has a molecular weight of 239.19 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 121464220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).