(3S)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4,4,4-trifluorobutanoic acid

C17H23F3N2O3 — CID 122587345

IUPAC(3S)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4,4,4-trifluorobutanoic acid
SMILESCCN(c1ccc([C@H](CC(=O)O)C(F)(F)F)cc1N)C1CCOCC1
InChIInChI=1S/C17H23F3N2O3/c1-2-22(12-5-7-25-8-6-12)15-4-3-11(9-14(15)21)13(10-16(23)24)17(18,19)20/h3-4,9,12-13H,2,5-8,10,21H2,1H3,(H,23,24)/t13-/m0/s1
InChIKeyCYEJWPHENYXWOW-ZDUSSCGKSA-N
MW360.38 g/mol
LogP3.39
Rot. Bonds6

About (3S)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4,4,4-trifluorobutanoic acid

(3S)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4,4,4-trifluorobutanoic acid (PubChem CID 122587345) has the molecular formula C17H23F3N2O3 and a molecular weight of 360.38 g/mol. Its IUPAC name is (3S)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4,4,4-trifluorobutanoic acid
PubChem CID122587345
Molecular FormulaC17H23F3N2O3
Molecular Weight360.38 g/mol
Exact Mass360.17
IUPAC Name(3S)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4,4,4-trifluorobutanoic acid
SMILESCCN(c1ccc([C@H](CC(=O)O)C(F)(F)F)cc1N)C1CCOCC1
InChIInChI=1S/C17H23F3N2O3/c1-2-22(12-5-7-25-8-6-12)15-4-3-11(9-14(15)21)13(10-16(23)24)17(18,19)20/h3-4,9,12-13H,2,5-8,10,21H2,1H3,(H,23,24)/t13-/m0/s1
InChIKeyCYEJWPHENYXWOW-ZDUSSCGKSA-N
XLogP3.39
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]-4-methoxybutanoic acid
CID 122587029
methyl (3R)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4-propan-2-yloxybutanoate
CID 140744545
methyl 3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate
CID 122587355
methyl (3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
CID 135153246
(3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoic acid
CID 90150629
ethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate
CID 90464891
3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid
CID 122586670
(3S)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid
CID 122587043
3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122586861
(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid
CID 122586750
N'-amino-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanimidamide
CID 135171855
(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122587093

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4,4,4-trifluorobutanoic acid?
The IUPAC name of (3S)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4,4,4-trifluorobutanoic acid (CID 122587345) is (3S)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for (3S)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for (3S)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4,4,4-trifluorobutanoic acid is CCN(c1ccc([C@H](CC(=O)O)C(F)(F)F)cc1N)C1CCOCC1.
What is the InChIKey of (3S)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4,4,4-trifluorobutanoic acid?
The InChIKey is CYEJWPHENYXWOW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23F3N2O3/c1-2-22(12-5-7-25-8-6-12)15-4-3-11(9-14(15)21)13(10-16(23)24)17(18,19)20/h3-4,9,12-13H,2,5-8,10,21H2,1H3,(H,23,24)/t13-/m0/s1.
What are the key properties of (3S)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4,4,4-trifluorobutanoic acid?
(3S)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4,4,4-trifluorobutanoic acid has a molecular weight of 360.38 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 122587345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).