2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-propan-2-ylamino]acetic acid

C14H18FNO2 — CID 122044061

IUPAC2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(C/C=C/c1ccc(F)cc1)CC(=O)O
InChIInChI=1S/C14H18FNO2/c1-11(2)16(10-14(17)18)9-3-4-12-5-7-13(15)8-6-12/h3-8,11H,9-10H2,1-2H3,(H,17,18)/b4-3+
InChIKeySOXACCJHYIQZAY-ONEGZZNKSA-N
MW251.30 g/mol
LogP2.63
Rot. Bonds6

About 2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-propan-2-ylamino]acetic acid

2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-propan-2-ylamino]acetic acid (PubChem CID 122044061) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-propan-2-ylamino]acetic acid
PubChem CID122044061
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(C/C=C/c1ccc(F)cc1)CC(=O)O
InChIInChI=1S/C14H18FNO2/c1-11(2)16(10-14(17)18)9-3-4-12-5-7-13(15)8-6-12/h3-8,11H,9-10H2,1-2H3,(H,17,18)/b4-3+
InChIKeySOXACCJHYIQZAY-ONEGZZNKSA-N
XLogP2.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-propan-2-ylamino]acetic acid (CID 122044061) is 2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-propan-2-ylamino]acetic acid is CC(C)N(C/C=C/c1ccc(F)cc1)CC(=O)O.
What is the InChIKey of 2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-propan-2-ylamino]acetic acid?
The InChIKey is SOXACCJHYIQZAY-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-11(2)16(10-14(17)18)9-3-4-12-5-7-13(15)8-6-12/h3-8,11H,9-10H2,1-2H3,(H,17,18)/b4-3+.
What are the key properties of 2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-propan-2-ylamino]acetic acid?
2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-propan-2-ylamino]acetic acid has a molecular weight of 251.30 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 122044061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).