4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid

C10H17F2NO3 — CID 107480787

IUPAC4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCN(CCO)CC(F)F)C(=O)O
InChIInChI=1S/C10H17F2NO3/c1-2-8(10(15)16)3-4-13(5-6-14)7-9(11)12/h3,9,14H,2,4-7H2,1H3,(H,15,16)
InChIKeyRFLRAYPJNNCWOP-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.97
Rot. Bonds8

About 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid

4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid (PubChem CID 107480787) has the molecular formula C10H17F2NO3 and a molecular weight of 237.25 g/mol. Its IUPAC name is 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid
PubChem CID107480787
Molecular FormulaC10H17F2NO3
Molecular Weight237.25 g/mol
Exact Mass237.12
IUPAC Name4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCN(CCO)CC(F)F)C(=O)O
InChIInChI=1S/C10H17F2NO3/c1-2-8(10(15)16)3-4-13(5-6-14)7-9(11)12/h3,9,14H,2,4-7H2,1H3,(H,15,16)
InChIKeyRFLRAYPJNNCWOP-UHFFFAOYSA-N
XLogP0.97
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid?
The IUPAC name of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid (CID 107480787) is 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid is CCC(=CCN(CCO)CC(F)F)C(=O)O.
What is the InChIKey of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid?
The InChIKey is RFLRAYPJNNCWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO3/c1-2-8(10(15)16)3-4-13(5-6-14)7-9(11)12/h3,9,14H,2,4-7H2,1H3,(H,15,16).
What are the key properties of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid?
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid has a molecular weight of 237.25 g/mol, XLogP of 0.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid is sourced from PubChem (CID 107480787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).