3-methyl-4-(5,5,5-trifluoropentylamino)but-2-enoic acid

C10H16F3NO2 — CID 103262025

IUPAC3-methyl-4-(5,5,5-trifluoropentylamino)but-2-enoic acid
SMILESCC(=CC(=O)O)CNCCCCC(F)(F)F
InChIInChI=1S/C10H16F3NO2/c1-8(6-9(15)16)7-14-5-3-2-4-10(11,12)13/h6,14H,2-5,7H2,1H3,(H,15,16)
InChIKeyOHIQPNVYRJFZNY-UHFFFAOYSA-N
MW239.24 g/mol
LogP2.34
Rot. Bonds7

About 3-methyl-4-(5,5,5-trifluoropentylamino)but-2-enoic acid

3-methyl-4-(5,5,5-trifluoropentylamino)but-2-enoic acid (PubChem CID 103262025) has the molecular formula C10H16F3NO2 and a molecular weight of 239.24 g/mol. Its IUPAC name is 3-methyl-4-(5,5,5-trifluoropentylamino)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(5,5,5-trifluoropentylamino)but-2-enoic acid
PubChem CID103262025
Molecular FormulaC10H16F3NO2
Molecular Weight239.24 g/mol
Exact Mass239.11
IUPAC Name3-methyl-4-(5,5,5-trifluoropentylamino)but-2-enoic acid
SMILESCC(=CC(=O)O)CNCCCCC(F)(F)F
InChIInChI=1S/C10H16F3NO2/c1-8(6-9(15)16)7-14-5-3-2-4-10(11,12)13/h6,14H,2-5,7H2,1H3,(H,15,16)
InChIKeyOHIQPNVYRJFZNY-UHFFFAOYSA-N
XLogP2.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
CID 103235293
3-Methyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
CID 103235308
2-Methyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
CID 103250321
3-Methyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
CID 103250335
4-(2,2-Difluoroethylamino)-2-methylbut-2-enoic acid
CID 103260404
4-(2,2-Difluoroethylamino)-3-methylbut-2-enoic acid
CID 103260421
2-Methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid
CID 103261896
(E)-4-(4,4,4-trifluorobutylamino)but-2-enoic acid
CID 103261907
3-Methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid
CID 103261909
2-Methyl-4-(5,5,5-trifluoropentylamino)but-2-enoic acid
CID 103262013
(E)-4-(5,5,5-trifluoropentylamino)but-2-enoic acid
CID 103262023
2-Ethyl-4-(5,5,5-trifluoropentylamino)but-2-enoic acid
CID 103262033

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(5,5,5-trifluoropentylamino)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(5,5,5-trifluoropentylamino)but-2-enoic acid (CID 103262025) is 3-methyl-4-(5,5,5-trifluoropentylamino)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(5,5,5-trifluoropentylamino)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(5,5,5-trifluoropentylamino)but-2-enoic acid is CC(=CC(=O)O)CNCCCCC(F)(F)F.
What is the InChIKey of 3-methyl-4-(5,5,5-trifluoropentylamino)but-2-enoic acid?
The InChIKey is OHIQPNVYRJFZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO2/c1-8(6-9(15)16)7-14-5-3-2-4-10(11,12)13/h6,14H,2-5,7H2,1H3,(H,15,16).
What are the key properties of 3-methyl-4-(5,5,5-trifluoropentylamino)but-2-enoic acid?
3-methyl-4-(5,5,5-trifluoropentylamino)but-2-enoic acid has a molecular weight of 239.24 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(5,5,5-trifluoropentylamino)but-2-enoic acid is sourced from PubChem (CID 103262025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).