2-amino-3,3-difluoro-3-(4-methoxyphenyl)propanoic acid;hydrochloride

C10H12ClF2NO3 — CID 44717264

IUPAC2-amino-3,3-difluoro-3-(4-methoxyphenyl)propanoic acid;hydrochloride
SMILESCOc1ccc(C(F)(F)C(N)C(=O)O)cc1.Cl
InChIInChI=1S/C10H11F2NO3.ClH/c1-16-7-4-2-6(3-5-7)10(11,12)8(13)9(14)15;/h2-5,8H,13H2,1H3,(H,14,15);1H
InChIKeyMKDUCNOOCIKOFD-UHFFFAOYSA-N
MW267.66 g/mol
LogP1.62
Rot. Bonds4

About 2-amino-3,3-difluoro-3-(4-methoxyphenyl)propanoic acid;hydrochloride

2-amino-3,3-difluoro-3-(4-methoxyphenyl)propanoic acid;hydrochloride (PubChem CID 44717264) has the molecular formula C10H12ClF2NO3 and a molecular weight of 267.66 g/mol. Its IUPAC name is 2-amino-3,3-difluoro-3-(4-methoxyphenyl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-3,3-difluoro-3-(4-methoxyphenyl)propanoic acid;hydrochloride
PubChem CID44717264
Molecular FormulaC10H12ClF2NO3
Molecular Weight267.66 g/mol
Exact Mass267.05
IUPAC Name2-amino-3,3-difluoro-3-(4-methoxyphenyl)propanoic acid;hydrochloride
SMILESCOc1ccc(C(F)(F)C(N)C(=O)O)cc1.Cl
InChIInChI=1S/C10H11F2NO3.ClH/c1-16-7-4-2-6(3-5-7)10(11,12)8(13)9(14)15;/h2-5,8H,13H2,1H3,(H,14,15);1H
InChIKeyMKDUCNOOCIKOFD-UHFFFAOYSA-N
XLogP1.62
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.66
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3,3-difluoro-3-phenylpropanoic acid;hydrochloride
CID 178200685
propyl 3,3-difluoro-2-hydroxy-3-(4-methoxyphenyl)propanoate
CID 135175435
3-fluoro-3-(4-methoxyphenyl)butan-2-amine
CID 105450720
2,2-difluoro-2-(4-methoxyphenyl)acetamide
CID 115022146
2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]acetic acid
CID 22575053
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
2-fluoro-3-hydroxy-2-(4-methoxyphenyl)propanoic acid
CID 178069043
3-(4-methoxyphenyl)-3-methylbutanamide
CID 50995659
methyl 2-amino-3-(3,4-dihydroxyphenyl)-3,3-difluoropropanoate;hydrochloride
CID 129320162
6,6,6-trifluoro-5-hydroxy-5-(4-methoxyphenyl)-2-methyl-3-oxohexanoic acid
CID 122573519
(2R)-4,4,4-trifluoro-2-(4-methoxyphenyl)butanoic acid
CID 125456327
methyl 3-hydroxy-3-(4-methoxyphenyl)-2-propan-2-ylbutanoate
CID 62395794

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3-difluoro-3-(4-methoxyphenyl)propanoic acid;hydrochloride?
The IUPAC name of 2-amino-3,3-difluoro-3-(4-methoxyphenyl)propanoic acid;hydrochloride (CID 44717264) is 2-amino-3,3-difluoro-3-(4-methoxyphenyl)propanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-3,3-difluoro-3-(4-methoxyphenyl)propanoic acid;hydrochloride?
The canonical SMILES for 2-amino-3,3-difluoro-3-(4-methoxyphenyl)propanoic acid;hydrochloride is COc1ccc(C(F)(F)C(N)C(=O)O)cc1.Cl.
What is the InChIKey of 2-amino-3,3-difluoro-3-(4-methoxyphenyl)propanoic acid;hydrochloride?
The InChIKey is MKDUCNOOCIKOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO3.ClH/c1-16-7-4-2-6(3-5-7)10(11,12)8(13)9(14)15;/h2-5,8H,13H2,1H3,(H,14,15);1H.
What are the key properties of 2-amino-3,3-difluoro-3-(4-methoxyphenyl)propanoic acid;hydrochloride?
2-amino-3,3-difluoro-3-(4-methoxyphenyl)propanoic acid;hydrochloride has a molecular weight of 267.66 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3-difluoro-3-(4-methoxyphenyl)propanoic acid;hydrochloride is sourced from PubChem (CID 44717264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).