3-amino-3-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid

C17H16F3NO3 — CID 135366687

IUPAC3-amino-3-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
SMILESCc1cc(-c2cccc(OC(F)(F)F)c2)cc(C(N)CC(=O)O)c1
InChIInChI=1S/C17H16F3NO3/c1-10-5-12(7-13(6-10)15(21)9-16(22)23)11-3-2-4-14(8-11)24-17(18,19)20/h2-8,15H,9,21H2,1H3,(H,22,23)
InChIKeyIGTIYZRJYDPLPH-UHFFFAOYSA-N
MW339.31 g/mol
LogP4.04
Rot. Bonds5

About 3-amino-3-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid

3-amino-3-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid (PubChem CID 135366687) has the molecular formula C17H16F3NO3 and a molecular weight of 339.31 g/mol. Its IUPAC name is 3-amino-3-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
PubChem CID135366687
Molecular FormulaC17H16F3NO3
Molecular Weight339.31 g/mol
Exact Mass339.11
IUPAC Name3-amino-3-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
SMILESCc1cc(-c2cccc(OC(F)(F)F)c2)cc(C(N)CC(=O)O)c1
InChIInChI=1S/C17H16F3NO3/c1-10-5-12(7-13(6-10)15(21)9-16(22)23)11-3-2-4-14(8-11)24-17(18,19)20/h2-8,15H,9,21H2,1H3,(H,22,23)
InChIKeyIGTIYZRJYDPLPH-UHFFFAOYSA-N
XLogP4.04
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 53441902
(3S)-3-amino-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]propanoic acid
CID 135367087
(3S)-3-amino-3-[3-(3-methoxyphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid
CID 135367055
2-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 176514336
ethyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171229816
1-methyl-3-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzene
CID 169072366
1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-one
CID 138110122
3-amino-3-[3-(trifluoromethoxy)phenyl]propanamide
CID 103694228
methyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243091
2-[4-methyl-2-[3-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 172650218
ethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 175563162
(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 170338955

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid?
The IUPAC name of 3-amino-3-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid (CID 135366687) is 3-amino-3-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid is Cc1cc(-c2cccc(OC(F)(F)F)c2)cc(C(N)CC(=O)O)c1.
What is the InChIKey of 3-amino-3-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid?
The InChIKey is IGTIYZRJYDPLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO3/c1-10-5-12(7-13(6-10)15(21)9-16(22)23)11-3-2-4-14(8-11)24-17(18,19)20/h2-8,15H,9,21H2,1H3,(H,22,23).
What are the key properties of 3-amino-3-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid?
3-amino-3-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid has a molecular weight of 339.31 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 135366687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).