2-amino-3-(4-chloro-3-propoxyphenyl)-3,3-difluoropropanoic acid

C12H14ClF2NO3 — CID 153445319

IUPAC2-amino-3-(4-chloro-3-propoxyphenyl)-3,3-difluoropropanoic acid
SMILESCCCOc1cc(C(F)(F)C(N)C(=O)O)ccc1Cl
InChIInChI=1S/C12H14ClF2NO3/c1-2-5-19-9-6-7(3-4-8(9)13)12(14,15)10(16)11(17)18/h3-4,6,10H,2,5,16H2,1H3,(H,17,18)
InChIKeyWEWZSQDNBSLADC-UHFFFAOYSA-N
MW293.70 g/mol
LogP2.63
Rot. Bonds6

About 2-amino-3-(4-chloro-3-propoxyphenyl)-3,3-difluoropropanoic acid

2-amino-3-(4-chloro-3-propoxyphenyl)-3,3-difluoropropanoic acid (PubChem CID 153445319) has the molecular formula C12H14ClF2NO3 and a molecular weight of 293.70 g/mol. Its IUPAC name is 2-amino-3-(4-chloro-3-propoxyphenyl)-3,3-difluoropropanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-chloro-3-propoxyphenyl)-3,3-difluoropropanoic acid
PubChem CID153445319
Molecular FormulaC12H14ClF2NO3
Molecular Weight293.70 g/mol
Exact Mass293.06
IUPAC Name2-amino-3-(4-chloro-3-propoxyphenyl)-3,3-difluoropropanoic acid
SMILESCCCOc1cc(C(F)(F)C(N)C(=O)O)ccc1Cl
InChIInChI=1S/C12H14ClF2NO3/c1-2-5-19-9-6-7(3-4-8(9)13)12(14,15)10(16)11(17)18/h3-4,6,10H,2,5,16H2,1H3,(H,17,18)
InChIKeyWEWZSQDNBSLADC-UHFFFAOYSA-N
XLogP2.63
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.70
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-amino-3-(4-chloro-3-propoxyphenyl)-3,3-difluoropropanoate
CID 142387222
2-amino-3-(4-chloro-3-propan-2-yloxyphenyl)-3,3-difluoropropanoic acid
CID 135175221
ethyl 2-[2-chloro-5-(trifluoromethyl)phenoxy]acetate
CID 83409150
(2S)-2-amino-3,3-difluoro-3-phenylpropanoic acid
CID 7128426
2-amino-3-(7-chlorodibenzofuran-3-yl)-3,3-difluoropropanoic acid
CID 135175541
5-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-propoxybenzamide
CID 54787114
2-(4-chloro-3-methoxyphenyl)-2,2-difluoroacetic acid
CID 79712096
2-amino-2-(3,4-dipropoxyphenyl)propanamide
CID 60795322
2-(3,4-dipropoxyphenyl)-1,1-difluoropropan-2-amine
CID 80605959
2-(3,4-dipropoxyphenyl)-1,1,1-trifluoropropan-2-amine
CID 63897713
(2R)-2-amino-N-(5-chloro-2-propoxyphenyl)-3,3-dimethylbutanamide
CID 103929030
4-oxo-4-[2-propoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 82262879

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-chloro-3-propoxyphenyl)-3,3-difluoropropanoic acid?
The IUPAC name of 2-amino-3-(4-chloro-3-propoxyphenyl)-3,3-difluoropropanoic acid (CID 153445319) is 2-amino-3-(4-chloro-3-propoxyphenyl)-3,3-difluoropropanoic acid.
What is the SMILES notation for 2-amino-3-(4-chloro-3-propoxyphenyl)-3,3-difluoropropanoic acid?
The canonical SMILES for 2-amino-3-(4-chloro-3-propoxyphenyl)-3,3-difluoropropanoic acid is CCCOc1cc(C(F)(F)C(N)C(=O)O)ccc1Cl.
What is the InChIKey of 2-amino-3-(4-chloro-3-propoxyphenyl)-3,3-difluoropropanoic acid?
The InChIKey is WEWZSQDNBSLADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF2NO3/c1-2-5-19-9-6-7(3-4-8(9)13)12(14,15)10(16)11(17)18/h3-4,6,10H,2,5,16H2,1H3,(H,17,18).
What are the key properties of 2-amino-3-(4-chloro-3-propoxyphenyl)-3,3-difluoropropanoic acid?
2-amino-3-(4-chloro-3-propoxyphenyl)-3,3-difluoropropanoic acid has a molecular weight of 293.70 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-chloro-3-propoxyphenyl)-3,3-difluoropropanoic acid is sourced from PubChem (CID 153445319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).