4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid

C10H14F3NO2 — CID 77006022

IUPAC4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN(CC(F)(F)F)C1CC1
InChIInChI=1S/C10H14F3NO2/c1-7(4-9(15)16)5-14(8-2-3-8)6-10(11,12)13/h4,8H,2-3,5-6H2,1H3,(H,15,16)
InChIKeyMYZKNWMHHUWNLB-UHFFFAOYSA-N
MW237.22 g/mol
LogP2.04
Rot. Bonds5

About 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid

4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid (PubChem CID 77006022) has the molecular formula C10H14F3NO2 and a molecular weight of 237.22 g/mol. Its IUPAC name is 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid
PubChem CID77006022
Molecular FormulaC10H14F3NO2
Molecular Weight237.22 g/mol
Exact Mass237.10
IUPAC Name4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN(CC(F)(F)F)C1CC1
InChIInChI=1S/C10H14F3NO2/c1-7(4-9(15)16)5-14(8-2-3-8)6-10(11,12)13/h4,8H,2-3,5-6H2,1H3,(H,15,16)
InChIKeyMYZKNWMHHUWNLB-UHFFFAOYSA-N
XLogP2.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 52.04
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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Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid (CID 77006022) is 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid is CC(=CC(=O)O)CN(CC(F)(F)F)C1CC1.
What is the InChIKey of 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid?
The InChIKey is MYZKNWMHHUWNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO2/c1-7(4-9(15)16)5-14(8-2-3-8)6-10(11,12)13/h4,8H,2-3,5-6H2,1H3,(H,15,16).
What are the key properties of 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid?
4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid has a molecular weight of 237.22 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 77006022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).