2-(acetamidomethyl)-3,3-difluoropropanoic acid

C6H9F2NO3 — CID 54203643

IUPAC2-(acetamidomethyl)-3,3-difluoropropanoic acid
SMILESCC(=O)NCC(C(=O)O)C(F)F
InChIInChI=1S/C6H9F2NO3/c1-3(10)9-2-4(5(7)8)6(11)12/h4-5H,2H2,1H3,(H,9,10)(H,11,12)
InChIKeyPQZKRVOXXPBUIV-UHFFFAOYSA-N
MW181.14 g/mol
LogP0.09
Rot. Bonds4

About 2-(acetamidomethyl)-3,3-difluoropropanoic acid

2-(acetamidomethyl)-3,3-difluoropropanoic acid (PubChem CID 54203643) has the molecular formula C6H9F2NO3 and a molecular weight of 181.14 g/mol. Its IUPAC name is 2-(acetamidomethyl)-3,3-difluoropropanoic acid.

Molecular Properties

Compound Name2-(acetamidomethyl)-3,3-difluoropropanoic acid
PubChem CID54203643
Molecular FormulaC6H9F2NO3
Molecular Weight181.14 g/mol
Exact Mass181.06
IUPAC Name2-(acetamidomethyl)-3,3-difluoropropanoic acid
SMILESCC(=O)NCC(C(=O)O)C(F)F
InChIInChI=1S/C6H9F2NO3/c1-3(10)9-2-4(5(7)8)6(11)12/h4-5H,2H2,1H3,(H,9,10)(H,11,12)
InChIKeyPQZKRVOXXPBUIV-UHFFFAOYSA-N
XLogP0.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.14
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-Acetyl-beta-alanine
CID 76406
3-(Trifluoroacetamido)propanoic acid
CID 276735
3-Acetamido-2,2-dimethylpropanoic acid
CID 79006608
3-[(2,2-Dimethylpropanoyl)amino]propanoic acid
CID 16227981
2-[(2,2,2-Trifluoroethyl)carbamoyl]acetic acid
CID 62230915
3-Acetamido-2-methylpropanoic acid
CID 11665431
Methyl 3-(2,2,2-Trifluoroacetamido)propanoate
CID 13818506
1-(2-Hydroxycarbonyl-3,3,3-trifluoropropyl)-3-methylurea
CID 13313791
2-Methyl-3-(2,2,2-trifluoroacetamido)propanoic acid
CID 13880527
3-(2,2,2-Trifluoroacetamido)butanoic acid
CID 13880529
3-[[3,3,3-Trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid
CID 15284142
3-Difluoromethyl-3-(1-oxo-ethylamino) propionic acid
CID 20508351

Frequently Asked Questions

What is the IUPAC name of 2-(acetamidomethyl)-3,3-difluoropropanoic acid?
The IUPAC name of 2-(acetamidomethyl)-3,3-difluoropropanoic acid (CID 54203643) is 2-(acetamidomethyl)-3,3-difluoropropanoic acid.
What is the SMILES notation for 2-(acetamidomethyl)-3,3-difluoropropanoic acid?
The canonical SMILES for 2-(acetamidomethyl)-3,3-difluoropropanoic acid is CC(=O)NCC(C(=O)O)C(F)F.
What is the InChIKey of 2-(acetamidomethyl)-3,3-difluoropropanoic acid?
The InChIKey is PQZKRVOXXPBUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO3/c1-3(10)9-2-4(5(7)8)6(11)12/h4-5H,2H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-(acetamidomethyl)-3,3-difluoropropanoic acid?
2-(acetamidomethyl)-3,3-difluoropropanoic acid has a molecular weight of 181.14 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetamidomethyl)-3,3-difluoropropanoic acid is sourced from PubChem (CID 54203643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).