3-[3-(2,2-difluoroethylcarbamoylamino)phenyl]propanoic acid

C12H14F2N2O3 — CID 113303949

IUPAC3-[3-(2,2-difluoroethylcarbamoylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC(=O)NCC(F)F)c1
InChIInChI=1S/C12H14F2N2O3/c13-10(14)7-15-12(19)16-9-3-1-2-8(6-9)4-5-11(17)18/h1-3,6,10H,4-5,7H2,(H,17,18)(H2,15,16,19)
InChIKeyZUZQPDQWELDERR-UHFFFAOYSA-N
MW272.25 g/mol
LogP2.09
Rot. Bonds6

About 3-[3-(2,2-difluoroethylcarbamoylamino)phenyl]propanoic acid

3-[3-(2,2-difluoroethylcarbamoylamino)phenyl]propanoic acid (PubChem CID 113303949) has the molecular formula C12H14F2N2O3 and a molecular weight of 272.25 g/mol. Its IUPAC name is 3-[3-(2,2-difluoroethylcarbamoylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2,2-difluoroethylcarbamoylamino)phenyl]propanoic acid
PubChem CID113303949
Molecular FormulaC12H14F2N2O3
Molecular Weight272.25 g/mol
Exact Mass272.10
IUPAC Name3-[3-(2,2-difluoroethylcarbamoylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC(=O)NCC(F)F)c1
InChIInChI=1S/C12H14F2N2O3/c13-10(14)7-15-12(19)16-9-3-1-2-8(6-9)4-5-11(17)18/h1-3,6,10H,4-5,7H2,(H,17,18)(H2,15,16,19)
InChIKeyZUZQPDQWELDERR-UHFFFAOYSA-N
XLogP2.09
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid
CID 115339448
3-[[3-(3-phenylpropyl)phenyl]carbamoylamino]propanoic acid
CID 122078849
3-[3-[(2-phenylacetyl)amino]phenyl]propanoic acid
CID 28759682
3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid
CID 122094772
3-[3-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]phenyl]propanoic acid
CID 122091143
3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid
CID 113290372
3-[3-(oxolan-2-ylmethylcarbamoylamino)phenyl]propanoic acid
CID 115340590
3-[3-(azepane-1-carbonylamino)phenyl]propanoic acid
CID 115339440
3-[3-[[2-(propan-2-ylamino)acetyl]amino]phenyl]propanoic acid
CID 115339893
3-[3-(pentanoylamino)phenyl]propanoic acid
CID 28759634
3-[3-[[2-(carboxymethylsulfanyl)acetyl]amino]phenyl]propanoic acid
CID 120613796
3-[3-(piperidin-4-ylcarbamoylamino)phenyl]propanoic acid
CID 115340762

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-difluoroethylcarbamoylamino)phenyl]propanoic acid?
The IUPAC name of 3-[3-(2,2-difluoroethylcarbamoylamino)phenyl]propanoic acid (CID 113303949) is 3-[3-(2,2-difluoroethylcarbamoylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(2,2-difluoroethylcarbamoylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(2,2-difluoroethylcarbamoylamino)phenyl]propanoic acid is O=C(O)CCc1cccc(NC(=O)NCC(F)F)c1.
What is the InChIKey of 3-[3-(2,2-difluoroethylcarbamoylamino)phenyl]propanoic acid?
The InChIKey is ZUZQPDQWELDERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3/c13-10(14)7-15-12(19)16-9-3-1-2-8(6-9)4-5-11(17)18/h1-3,6,10H,4-5,7H2,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[3-(2,2-difluoroethylcarbamoylamino)phenyl]propanoic acid?
3-[3-(2,2-difluoroethylcarbamoylamino)phenyl]propanoic acid has a molecular weight of 272.25 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-difluoroethylcarbamoylamino)phenyl]propanoic acid is sourced from PubChem (CID 113303949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).