4-amino-4-(3-chloro-5-fluoro-4-hydroxyphenyl)butanoic acid

C10H11ClFNO3 — CID 84706208

IUPAC4-amino-4-(3-chloro-5-fluoro-4-hydroxyphenyl)butanoic acid
SMILESNC(CCC(=O)O)c1cc(F)c(O)c(Cl)c1
InChIInChI=1S/C10H11ClFNO3/c11-6-3-5(4-7(12)10(6)16)8(13)1-2-9(14)15/h3-4,8,16H,1-2,13H2,(H,14,15)
InChIKeyBMAKOQFNJILTGA-UHFFFAOYSA-N
MW247.65 g/mol
LogP2.05
Rot. Bonds4

About 4-amino-4-(3-chloro-5-fluoro-4-hydroxyphenyl)butanoic acid

4-amino-4-(3-chloro-5-fluoro-4-hydroxyphenyl)butanoic acid (PubChem CID 84706208) has the molecular formula C10H11ClFNO3 and a molecular weight of 247.65 g/mol. Its IUPAC name is 4-amino-4-(3-chloro-5-fluoro-4-hydroxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(3-chloro-5-fluoro-4-hydroxyphenyl)butanoic acid
PubChem CID84706208
Molecular FormulaC10H11ClFNO3
Molecular Weight247.65 g/mol
Exact Mass247.04
IUPAC Name4-amino-4-(3-chloro-5-fluoro-4-hydroxyphenyl)butanoic acid
SMILESNC(CCC(=O)O)c1cc(F)c(O)c(Cl)c1
InChIInChI=1S/C10H11ClFNO3/c11-6-3-5(4-7(12)10(6)16)8(13)1-2-9(14)15/h3-4,8,16H,1-2,13H2,(H,14,15)
InChIKeyBMAKOQFNJILTGA-UHFFFAOYSA-N
XLogP2.05
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.65
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-chlorotyrosine, DL-
CID 119226
3-Chloro-L-Tyrosine
CID 110992
3,5-dichloro-L-tyrosine
CID 439986
(2S)-2-amino-2-(3-chloro-4-hydroxyphenyl)acetic acid
CID 11401421
3,5-Dichlorotyrosine
CID 308648
3-chloro-L-tyrosine zwitterion
CID 6951085
3-Chloro-L-tyrosine hydrochloride
CID 51064144
3-Chloro-D-tyrosine
CID 10632475
3-Chlorotyrosine--hydrogen chloride (1/1)
CID 16219143
2-Amino-2-[(3-chloro-4-hydroxyphenyl)methyl]-3-fluoropropanoic acid
CID 146628174
(2R)-amino(3-chloro-4-hydroxyphenyl)ethanoic acid
CID 13502781
3-Chloro-5-fluoro tyrosine
CID 134612466

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(3-chloro-5-fluoro-4-hydroxyphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(3-chloro-5-fluoro-4-hydroxyphenyl)butanoic acid (CID 84706208) is 4-amino-4-(3-chloro-5-fluoro-4-hydroxyphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(3-chloro-5-fluoro-4-hydroxyphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(3-chloro-5-fluoro-4-hydroxyphenyl)butanoic acid is NC(CCC(=O)O)c1cc(F)c(O)c(Cl)c1.
What is the InChIKey of 4-amino-4-(3-chloro-5-fluoro-4-hydroxyphenyl)butanoic acid?
The InChIKey is BMAKOQFNJILTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO3/c11-6-3-5(4-7(12)10(6)16)8(13)1-2-9(14)15/h3-4,8,16H,1-2,13H2,(H,14,15).
What are the key properties of 4-amino-4-(3-chloro-5-fluoro-4-hydroxyphenyl)butanoic acid?
4-amino-4-(3-chloro-5-fluoro-4-hydroxyphenyl)butanoic acid has a molecular weight of 247.65 g/mol, XLogP of 2.05, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(3-chloro-5-fluoro-4-hydroxyphenyl)butanoic acid is sourced from PubChem (CID 84706208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).