2-[[2-(3-fluorophenyl)propan-2-ylamino]methyl]prop-2-enoic acid

C13H16FNO2 — CID 166356641

IUPAC2-[[2-(3-fluorophenyl)propan-2-ylamino]methyl]prop-2-enoic acid
SMILESC=C(CNC(C)(C)c1cccc(F)c1)C(=O)O
InChIInChI=1S/C13H16FNO2/c1-9(12(16)17)8-15-13(2,3)10-5-4-6-11(14)7-10/h4-7,15H,1,8H2,2-3H3,(H,16,17)
InChIKeyYUUBGIGMHBNFNG-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.29
Rot. Bonds5

About 2-[[2-(3-fluorophenyl)propan-2-ylamino]methyl]prop-2-enoic acid

2-[[2-(3-fluorophenyl)propan-2-ylamino]methyl]prop-2-enoic acid (PubChem CID 166356641) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 2-[[2-(3-fluorophenyl)propan-2-ylamino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[2-(3-fluorophenyl)propan-2-ylamino]methyl]prop-2-enoic acid
PubChem CID166356641
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name2-[[2-(3-fluorophenyl)propan-2-ylamino]methyl]prop-2-enoic acid
SMILESC=C(CNC(C)(C)c1cccc(F)c1)C(=O)O
InChIInChI=1S/C13H16FNO2/c1-9(12(16)17)8-15-13(2,3)10-5-4-6-11(14)7-10/h4-7,15H,1,8H2,2-3H3,(H,16,17)
InChIKeyYUUBGIGMHBNFNG-UHFFFAOYSA-N
XLogP2.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.29
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

N-[2-(3-fluorophenyl)propan-2-yl]-2-phenylacetamide
CID 12790289
N-[2-(3-fluorophenyl)propan-2-yl]-2-methylpropanamide
CID 110470332
3-(3-fluorophenyl)-4-hydroxy-3-methylbutanoic acid
CID 105465813
N-[2-(3-fluorophenyl)-2-methylpropyl]-2-(methylamino)acetamide
CID 115152192
2-[2-(3-fluorophenyl)propan-2-ylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120976301
2-bromo-2-(3-fluorophenyl)propanoic acid
CID 67757500
(2S)-2-(3-fluorophenyl)-2-(methylamino)propanoic acid
CID 93279972
2-(3-fluorophenyl)-2-phenylpropanoic acid
CID 18931684
2-(3-fluorophenyl)-2-(2-hydroxypropylamino)propanoic acid
CID 114991216
methyl 3-(3-fluorophenyl)-4-hydroxy-3-methylbutanoate
CID 105483806
(2S)-2-amino-N-[2-(3-fluorophenyl)propan-2-yl]propanamide
CID 119330298
3-amino-N-[2-(3-fluorophenyl)propan-2-yl]-3-phenylpropanamide
CID 119951809

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-fluorophenyl)propan-2-ylamino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[2-(3-fluorophenyl)propan-2-ylamino]methyl]prop-2-enoic acid (CID 166356641) is 2-[[2-(3-fluorophenyl)propan-2-ylamino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[2-(3-fluorophenyl)propan-2-ylamino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[2-(3-fluorophenyl)propan-2-ylamino]methyl]prop-2-enoic acid is C=C(CNC(C)(C)c1cccc(F)c1)C(=O)O.
What is the InChIKey of 2-[[2-(3-fluorophenyl)propan-2-ylamino]methyl]prop-2-enoic acid?
The InChIKey is YUUBGIGMHBNFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-9(12(16)17)8-15-13(2,3)10-5-4-6-11(14)7-10/h4-7,15H,1,8H2,2-3H3,(H,16,17).
What are the key properties of 2-[[2-(3-fluorophenyl)propan-2-ylamino]methyl]prop-2-enoic acid?
2-[[2-(3-fluorophenyl)propan-2-ylamino]methyl]prop-2-enoic acid has a molecular weight of 237.27 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-fluorophenyl)propan-2-ylamino]methyl]prop-2-enoic acid is sourced from PubChem (CID 166356641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).