3-methyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid

C10H16F3NO2 — CID 77006023

IUPAC3-methyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
SMILESCCCN(CC(C)=CC(=O)O)CC(F)(F)F
InChIInChI=1S/C10H16F3NO2/c1-3-4-14(7-10(11,12)13)6-8(2)5-9(15)16/h5H,3-4,6-7H2,1-2H3,(H,15,16)
InChIKeyJTUMJOTVNWKSSQ-UHFFFAOYSA-N
MW239.24 g/mol
LogP2.29
Rot. Bonds6

About 3-methyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid

3-methyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid (PubChem CID 77006023) has the molecular formula C10H16F3NO2 and a molecular weight of 239.24 g/mol. Its IUPAC name is 3-methyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
PubChem CID77006023
Molecular FormulaC10H16F3NO2
Molecular Weight239.24 g/mol
Exact Mass239.11
IUPAC Name3-methyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
SMILESCCCN(CC(C)=CC(=O)O)CC(F)(F)F
InChIInChI=1S/C10H16F3NO2/c1-3-4-14(7-10(11,12)13)6-8(2)5-9(15)16/h5H,3-4,6-7H2,1-2H3,(H,15,16)
InChIKeyJTUMJOTVNWKSSQ-UHFFFAOYSA-N
XLogP2.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[methyl(3,3,3-trifluoropropyl)amino]but-2-enoic acid
CID 65537655
(2E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 62343123
(E)-4-[ethyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 62343327
CID 76940860
CID 76940860
4-[Ethyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 76940915
4-[Propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 76940998
4-[Propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 76940999
3-Methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 77005830
3-Methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid
CID 77005934
4-[Ethyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid
CID 77005976
4-[Cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid
CID 77006022
3-Methyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 77006024

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
The IUPAC name of 3-methyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid (CID 77006023) is 3-methyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
The canonical SMILES for 3-methyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid is CCCN(CC(C)=CC(=O)O)CC(F)(F)F.
What is the InChIKey of 3-methyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
The InChIKey is JTUMJOTVNWKSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO2/c1-3-4-14(7-10(11,12)13)6-8(2)5-9(15)16/h5H,3-4,6-7H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
3-methyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid has a molecular weight of 239.24 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid is sourced from PubChem (CID 77006023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).