3-amino-3-[2,4,6-trifluoro-3-(2-fluorophenyl)-5-methylphenyl]propanoic acid

C16H13F4NO2 — CID 175440601

IUPAC3-amino-3-[2,4,6-trifluoro-3-(2-fluorophenyl)-5-methylphenyl]propanoic acid
SMILESCc1c(F)c(-c2ccccc2F)c(F)c(C(N)CC(=O)O)c1F
InChIInChI=1S/C16H13F4NO2/c1-7-14(18)12(8-4-2-3-5-9(8)17)16(20)13(15(7)19)10(21)6-11(22)23/h2-5,10H,6,21H2,1H3,(H,22,23)
InChIKeyQRWGMNKHSSFDLN-UHFFFAOYSA-N
MW327.28 g/mol
LogP3.69
Rot. Bonds4

About 3-amino-3-[2,4,6-trifluoro-3-(2-fluorophenyl)-5-methylphenyl]propanoic acid

3-amino-3-[2,4,6-trifluoro-3-(2-fluorophenyl)-5-methylphenyl]propanoic acid (PubChem CID 175440601) has the molecular formula C16H13F4NO2 and a molecular weight of 327.28 g/mol. Its IUPAC name is 3-amino-3-[2,4,6-trifluoro-3-(2-fluorophenyl)-5-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[2,4,6-trifluoro-3-(2-fluorophenyl)-5-methylphenyl]propanoic acid
PubChem CID175440601
Molecular FormulaC16H13F4NO2
Molecular Weight327.28 g/mol
Exact Mass327.09
IUPAC Name3-amino-3-[2,4,6-trifluoro-3-(2-fluorophenyl)-5-methylphenyl]propanoic acid
SMILESCc1c(F)c(-c2ccccc2F)c(F)c(C(N)CC(=O)O)c1F
InChIInChI=1S/C16H13F4NO2/c1-7-14(18)12(8-4-2-3-5-9(8)17)16(20)13(15(7)19)10(21)6-11(22)23/h2-5,10H,6,21H2,1H3,(H,22,23)
InChIKeyQRWGMNKHSSFDLN-UHFFFAOYSA-N
XLogP3.69
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-3-[2-fluoro-3,6-dimethyl-5-(2-methylphenyl)phenyl]propanoic acid;hydrochloride
CID 175327063
(3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid
CID 55272321
1,2,4,5-tetrafluoro-3-(2-fluorophenyl)-6-methylbenzene
CID 46314099
(3R)-3-amino-3-(2,3,6-trifluorophenyl)propanoic acid;hydrochloride
CID 162344590
3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 53441887
(3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 79003053
3-amino-3-(3-bromo-2-fluoro-6-methylphenyl)propanoic acid
CID 84810828
3-amino-3-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 117449262
(3S)-3-amino-3-(4-fluoro-3-phenylphenyl)propanoic acid
CID 135365867
(3R)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid
CID 124514694
4-(1-amino-2-carboxyethyl)-2,3,5,6-tetrafluorobenzoic acid
CID 117451112
3-amino-3-(4-fluoronaphthalen-1-yl)propanoic acid;hydrochloride
CID 91844833

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[2,4,6-trifluoro-3-(2-fluorophenyl)-5-methylphenyl]propanoic acid?
The IUPAC name of 3-amino-3-[2,4,6-trifluoro-3-(2-fluorophenyl)-5-methylphenyl]propanoic acid (CID 175440601) is 3-amino-3-[2,4,6-trifluoro-3-(2-fluorophenyl)-5-methylphenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[2,4,6-trifluoro-3-(2-fluorophenyl)-5-methylphenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[2,4,6-trifluoro-3-(2-fluorophenyl)-5-methylphenyl]propanoic acid is Cc1c(F)c(-c2ccccc2F)c(F)c(C(N)CC(=O)O)c1F.
What is the InChIKey of 3-amino-3-[2,4,6-trifluoro-3-(2-fluorophenyl)-5-methylphenyl]propanoic acid?
The InChIKey is QRWGMNKHSSFDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4NO2/c1-7-14(18)12(8-4-2-3-5-9(8)17)16(20)13(15(7)19)10(21)6-11(22)23/h2-5,10H,6,21H2,1H3,(H,22,23).
What are the key properties of 3-amino-3-[2,4,6-trifluoro-3-(2-fluorophenyl)-5-methylphenyl]propanoic acid?
3-amino-3-[2,4,6-trifluoro-3-(2-fluorophenyl)-5-methylphenyl]propanoic acid has a molecular weight of 327.28 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[2,4,6-trifluoro-3-(2-fluorophenyl)-5-methylphenyl]propanoic acid is sourced from PubChem (CID 175440601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).