(2S)-2-amino-3,3-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide

C15H21F3N2O2 — CID 119736716

IUPAC(2S)-2-amino-3,3-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide
SMILESCC(C)(C)[C@H](N)C(=O)NCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H21F3N2O2/c1-14(2,3)12(19)13(21)20-7-8-22-11-6-4-5-10(9-11)15(16,17)18/h4-6,9,12H,7-8,19H2,1-3H3,(H,20,21)/t12-/m1/s1
InChIKeyTYDGAYCEEMKQCU-GFCCVEGCSA-N
MW318.34 g/mol
LogP2.57
Rot. Bonds5

About (2S)-2-amino-3,3-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide

(2S)-2-amino-3,3-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide (PubChem CID 119736716) has the molecular formula C15H21F3N2O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide
PubChem CID119736716
Molecular FormulaC15H21F3N2O2
Molecular Weight318.34 g/mol
Exact Mass318.16
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide
SMILESCC(C)(C)[C@H](N)C(=O)NCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H21F3N2O2/c1-14(2,3)12(19)13(21)20-7-8-22-11-6-4-5-10(9-11)15(16,17)18/h4-6,9,12H,7-8,19H2,1-3H3,(H,20,21)/t12-/m1/s1
InChIKeyTYDGAYCEEMKQCU-GFCCVEGCSA-N
XLogP2.57
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 119296655
(2S)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride
CID 119296638
2-amino-3-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]pentanamide
CID 119736730
3-amino-2-methyl-3-phenyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride
CID 119736709
2-amino-2-phenyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 120589464
2-amino-2-phenyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride
CID 120589463
2-phenyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide
CID 85462760
(2S)-2-amino-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride
CID 119679736
4-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 30349954
1-(3-hydroxypropyl)-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea
CID 110894379
3,5-dimethoxy-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 30350054
4-bromo-3,5-dimethoxy-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 55803408

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide (CID 119736716) is (2S)-2-amino-3,3-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide is CC(C)(C)[C@H](N)C(=O)NCCOc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide?
The InChIKey is TYDGAYCEEMKQCU-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21F3N2O2/c1-14(2,3)12(19)13(21)20-7-8-22-11-6-4-5-10(9-11)15(16,17)18/h4-6,9,12H,7-8,19H2,1-3H3,(H,20,21)/t12-/m1/s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide?
(2S)-2-amino-3,3-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide has a molecular weight of 318.34 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide is sourced from PubChem (CID 119736716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).