(4R)-4-[3-amino-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]hexanoic acid

C15H20F3NO3 — CID 146430902

IUPAC(4R)-4-[3-amino-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]hexanoic acid
SMILESCC[C@H](CCC(=O)O)c1ccc([C@@H](OC)C(F)(F)F)c(N)c1
InChIInChI=1S/C15H20F3NO3/c1-3-9(5-7-13(20)21)10-4-6-11(12(19)8-10)14(22-2)15(16,17)18/h4,6,8-9,14H,3,5,7,19H2,1-2H3,(H,20,21)/t9-,14-/m1/s1
InChIKeyIXVRIIOSONBWOH-YMTOWFKASA-N
MW319.32 g/mol
LogP3.88
Rot. Bonds7

About (4R)-4-[3-amino-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]hexanoic acid

(4R)-4-[3-amino-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]hexanoic acid (PubChem CID 146430902) has the molecular formula C15H20F3NO3 and a molecular weight of 319.32 g/mol. Its IUPAC name is (4R)-4-[3-amino-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]hexanoic acid.

Molecular Properties

Compound Name(4R)-4-[3-amino-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]hexanoic acid
PubChem CID146430902
Molecular FormulaC15H20F3NO3
Molecular Weight319.32 g/mol
Exact Mass319.14
IUPAC Name(4R)-4-[3-amino-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]hexanoic acid
SMILESCC[C@H](CCC(=O)O)c1ccc([C@@H](OC)C(F)(F)F)c(N)c1
InChIInChI=1S/C15H20F3NO3/c1-3-9(5-7-13(20)21)10-4-6-11(12(19)8-10)14(22-2)15(16,17)18/h4,6,8-9,14H,3,5,7,19H2,1-2H3,(H,20,21)/t9-,14-/m1/s1
InChIKeyIXVRIIOSONBWOH-YMTOWFKASA-N
XLogP3.88
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4-chloroanilino)-4-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid
CID 146422184
(3S)-3-[3-[(2-methylpyrimidin-5-yl)amino]-4-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid
CID 146422230
3-[(1R)-1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethoxy]propanoic acid
CID 97180363
4-amino-4-[4-(difluoromethyl)-2-methoxyphenyl]butanoic acid
CID 117401237
(3R)-3-[3-amino-4-[(1R)-1-ethoxyethyl]phenyl]-4-methoxybutanoic acid
CID 146430925
6-(3,4-difluorophenyl)octan-3-one
CID 83936173
3-(3-amino-4-chlorophenyl)pentanoic acid
CID 67215699
3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-(4-fluoroanilino)phenyl]pentanoic acid
CID 146422227
4-amino-4-[4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid
CID 117443816
3-(2-methoxy-5-pentan-3-ylphenyl)propanoic acid
CID 117379450
(3S)-3-[3-amino-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid
CID 146430884
3-[4-(1-ethoxy-2,2,2-trifluoroethyl)-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 146422270

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-amino-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]hexanoic acid?
The IUPAC name of (4R)-4-[3-amino-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]hexanoic acid (CID 146430902) is (4R)-4-[3-amino-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]hexanoic acid.
What is the SMILES notation for (4R)-4-[3-amino-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]hexanoic acid?
The canonical SMILES for (4R)-4-[3-amino-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]hexanoic acid is CC[C@H](CCC(=O)O)c1ccc([C@@H](OC)C(F)(F)F)c(N)c1.
What is the InChIKey of (4R)-4-[3-amino-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]hexanoic acid?
The InChIKey is IXVRIIOSONBWOH-YMTOWFKASA-N. The full InChI is InChI=1S/C15H20F3NO3/c1-3-9(5-7-13(20)21)10-4-6-11(12(19)8-10)14(22-2)15(16,17)18/h4,6,8-9,14H,3,5,7,19H2,1-2H3,(H,20,21)/t9-,14-/m1/s1.
What are the key properties of (4R)-4-[3-amino-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]hexanoic acid?
(4R)-4-[3-amino-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]hexanoic acid has a molecular weight of 319.32 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-amino-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]hexanoic acid is sourced from PubChem (CID 146430902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).