2-[4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]phenyl]propanoic acid

C13H17F2NO3 — CID 114093868

IUPAC2-[4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNCC(O)C(F)F)cc1
InChIInChI=1S/C13H17F2NO3/c1-8(13(18)19)10-4-2-9(3-5-10)6-16-7-11(17)12(14)15/h2-5,8,11-12,16-17H,6-7H2,1H3,(H,18,19)
InChIKeyHOKJXHNFYZUDCT-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.59
Rot. Bonds7

About 2-[4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]phenyl]propanoic acid

2-[4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]phenyl]propanoic acid (PubChem CID 114093868) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is 2-[4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]phenyl]propanoic acid
PubChem CID114093868
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name2-[4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNCC(O)C(F)F)cc1
InChIInChI=1S/C13H17F2NO3/c1-8(13(18)19)10-4-2-9(3-5-10)6-16-7-11(17)12(14)15/h2-5,8,11-12,16-17H,6-7H2,1H3,(H,18,19)
InChIKeyHOKJXHNFYZUDCT-UHFFFAOYSA-N
XLogP1.59
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(2-ethylbutylamino)methyl]phenyl]propanoic acid
CID 103267076
2-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234637
1,1-difluoro-3-[[4-(2-methylpropyl)phenyl]methylamino]propan-2-ol
CID 103748523
2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234963
2-[4-[(prop-2-ynylamino)methyl]phenyl]propanoic acid
CID 103230587
2-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]propanoic acid
CID 103250367
2-[4-[(3-hydroxypropylamino)methyl]phenyl]propanoic acid
CID 103238223
2-[4-[(pent-3-ynylamino)methyl]phenyl]propanoic acid
CID 103266589
(2R,3R)-4-[(4-tert-butylphenyl)methylamino]-2,3-dihydroxybutanoic acid
CID 166393862
2-[4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenyl]propanoic acid
CID 103256025
2-[4-[(2-carbamoyloxyethylamino)methyl]phenyl]propanoic acid
CID 103262203
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]phenyl]propanoic acid (CID 114093868) is 2-[4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CNCC(O)C(F)F)cc1.
What is the InChIKey of 2-[4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]phenyl]propanoic acid?
The InChIKey is HOKJXHNFYZUDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-8(13(18)19)10-4-2-9(3-5-10)6-16-7-11(17)12(14)15/h2-5,8,11-12,16-17H,6-7H2,1H3,(H,18,19).
What are the key properties of 2-[4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]phenyl]propanoic acid?
2-[4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]phenyl]propanoic acid has a molecular weight of 273.28 g/mol, XLogP of 1.59, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 114093868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).